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NCID-ZINC04429071

 MMsINC code: MMs02387235
Type: Neutral
Formula: C22H32O2
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  |  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.