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PUBCHEM-ZINC04831378
MMsINC code: MMs03177138
Type:
Neutral
Formula:
C
2
4
H
3
4
O
5
SMILES:
O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1O)C
InChI:
InChI=1/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,21-,22+,23-,24-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=234.556 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 402.531 g/mol
logS: -4.65311
SlogP: 3.0888
Reactive groups: 0
Topological Properties
Globularity: 0.164144
Sterimol/B1: 2.61756
Sterimol/B2: 3.97923
Sterimol/B3: 5.62027
Sterimol/B4: 6.15442
Sterimol/L: 16.0343
Surface and Volume Properties
Accessible surface: 579.393
Positive charged surface: 408.019
Negative charged surface: 171.374
Volume: 383.5
Hydrophobic surface: 388.065
Hydrophilic surface: 191.328
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 9
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.