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ANALYTICONDISCOVERY-ZINC04236957
MMsINC code: MMs00032793
Type:
Neutral
Formula:
C
2
2
H
3
3
NO
4
SMILES:
OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)NCc1ccccc1
InChI:
InChI=1/C22H33NO4/c1-21-11-10-19(26)22(2,14-24)18(21)9-8-17(25)16(21)12-20(27)23-13-15-6-4-3-5-7-15/h3-7,16-19,24-26H,8-14H2,1-2H3,(H,23,27)/t16-,17-,18-,19-,21+,22+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=186.922 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 375.509 g/mol
logS: -2.93238
SlogP: 2.506
Reactive groups: 0
Topological Properties
Globularity: 0.115053
Sterimol/B1: 2.20526
Sterimol/B2: 4.08298
Sterimol/B3: 6.01234
Sterimol/B4: 6.10576
Sterimol/L: 17.7515
Surface and Volume Properties
Accessible surface: 625.751
Positive charged surface: 444.485
Negative charged surface: 181.266
Volume: 371.25
Hydrophobic surface: 439.002
Hydrophilic surface: 186.749
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.