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ANALYTICONDISCOVERY-ZINC04236658
MMsINC code: MMs00032531
Type:
Neutral
Formula:
C
2
7
H
4
0
N
2
O
7
SMILES:
O1CCN(CC1)C(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1ccc(OC)cc1)C
C2)C
InChI:
InChI=1/C27H40N2O7/c1-26-11-10-23(36-25(33)28-18-4-6-19(34-3)7-5-18)27(2,17-30)22(26)9-8-21(31)20(26)16-24(32)29-12-14-35-15-13-29/h4-7,20-23,30-31H,8-17H2,1-3H3,(H,28,33)/t20-,21-,22+,23-,26+,27+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=236.827 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 504.624 g/mol
logS: -3.67614
SlogP: 3.047
Reactive groups: 0
Topological Properties
Globularity: 0.0725209
Sterimol/B1: 2.89732
Sterimol/B2: 4.3716
Sterimol/B3: 5.50027
Sterimol/B4: 6.44279
Sterimol/L: 22.1955
Surface and Volume Properties
Accessible surface: 782.738
Positive charged surface: 606.649
Negative charged surface: 176.089
Volume: 476.25
Hydrophobic surface: 600.667
Hydrophilic surface: 182.071
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.