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NCID-ZINC05086350
MMsINC code: MMs02439358
Type:
Neutral
Formula:
C
2
7
H
3
5
NO
8
SMILES:
O1C2CC(OC(=O)C)\C=C\C(=C/CC(O)\C=C\C(=C\C(NC(=O)C(=O)C)C(C)(
C(=O)C2C)C1=O)\C)\C
InChI:
InChI=1/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13-/t17-,20-,21+,22-,23-,27-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=241.18 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 501.576 g/mol
logS: -4.16172
SlogP: 2.2885
Reactive groups: 0
Topological Properties
Globularity: 0.25924
Sterimol/B1: 3.12758
Sterimol/B2: 3.75785
Sterimol/B3: 5.8935
Sterimol/B4: 10.4136
Sterimol/L: 16.092
Surface and Volume Properties
Accessible surface: 709.383
Positive charged surface: 432.415
Negative charged surface: 276.969
Volume: 469.625
Hydrophobic surface: 483.147
Hydrophilic surface: 226.236
Pharmacophoric Properties
Hydrogen bond donors: 2
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.