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PUBCHEM-ZINC06408832
MMsINC code: MMs03712388
Type:
Neutral
Formula:
C
2
2
H
3
4
O
2
SMILES:
O=C1CC2CCC3C4CCC(C(C=O)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C22H34O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h13-15,17-20H,4-12H2,1-3H3/t14-,15-,17+,18-,19-,20+,21-,22+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=167.755 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 330.512 g/mol
logS: -6.82242
SlogP: 5.0494
Reactive groups: 1
Topological Properties
Globularity: 0.168607
Sterimol/B1: 3.25712
Sterimol/B2: 3.47626
Sterimol/B3: 5.06077
Sterimol/B4: 5.25825
Sterimol/L: 14.5209
Surface and Volume Properties
Accessible surface: 523.963
Positive charged surface: 364.058
Negative charged surface: 159.905
Volume: 341.5
Hydrophobic surface: 394.132
Hydrophilic surface: 129.831
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
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: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.