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NCID-ZINC04429071
MMsINC code: MMs02387235
Type:
Neutral
Formula:
C
2
2
H
3
2
O
2
SMILES:
OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C(C=C)C
InChI:
InChI=1/C22H32O2/c1-4-14(2)22(24)12-10-20-19-7-5-15-13-16(23)6-8-17(15)18(19)9-11-21(20,22)3/h4,13-14,17-20,24H,1,5-12H2,2-3H3/t14-,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)=134.046 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 328.496 g/mol
logS: -4.84222
SlogP: 4.6814
Reactive groups: 1
Topological Properties
Globularity: 0.175886
Sterimol/B1: 3.41773
Sterimol/B2: 4.04565
Sterimol/B3: 5.15377
Sterimol/B4: 5.21918
Sterimol/L: 14.9323
Surface and Volume Properties
Accessible surface: 536.873
Positive charged surface: 372.927
Negative charged surface: 163.947
Volume: 339.875
Hydrophobic surface: 402.86
Hydrophilic surface: 134.013
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 7
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.