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NCID-ZINC05339493
MMsINC code: MMs02452485
Type:
Neutral
Formula:
C
2
3
H
3
8
O
4
SMILES:
OC1CC2CC3CC(=O)C(C(C(=O)CCC(CO)C)C)C3(CC2(CC1)C)C
InChI:
InChI=1/C23H38O4/c1-14(12-24)5-6-19(26)15(2)21-20(27)11-17-9-16-10-18(25)7-8-22(16,3)13-23(17,21)4/h14-18,21,24-25H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,21+,22-,23-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=177.368 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 378.553 g/mol
logS: -3.78896
SlogP: 3.7728
Reactive groups: 1
Topological Properties
Globularity: 0.117877
Sterimol/B1: 3.49868
Sterimol/B2: 4.58156
Sterimol/B3: 5.5457
Sterimol/B4: 6.13582
Sterimol/L: 15.602
Surface and Volume Properties
Accessible surface: 607.004
Positive charged surface: 443.298
Negative charged surface: 163.706
Volume: 387.5
Hydrophobic surface: 404.676
Hydrophilic surface: 202.328
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 8
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.