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PUBCHEM-ZINC04532731
MMsINC code: MMs03130370
Type:
Neutral
Formula:
C
2
3
H
3
6
O
5
SMILES:
O(C(=O)C)C1C2C3CCC(C(=O)C)C3(C)C(O)CC2C2(C(C1)CC(O)CC2)C
InChI:
InChI=1/C23H36O5/c1-12(24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(26)9-14(22)10-19(21)28-13(2)25/h14-21,26-27H,5-11H2,1-4H3/t14-,15+,16-,17+,18-,19-,20-,21-,22+,23-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=161.769 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 392.536 g/mol
logS: -3.5058
SlogP: 3.1076
Reactive groups: 0
Topological Properties
Globularity: 0.126639
Sterimol/B1: 2.79619
Sterimol/B2: 3.28823
Sterimol/B3: 4.02861
Sterimol/B4: 10.0257
Sterimol/L: 15.3577
Surface and Volume Properties
Accessible surface: 595.155
Positive charged surface: 420.021
Negative charged surface: 175.133
Volume: 384.625
Hydrophobic surface: 431.975
Hydrophilic surface: 163.18
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 10
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.