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NCID-ZINC01565848

 MMsINC code: MMs02227317
Type: Neutral
Formula: C22H32O
SMILES:   O=C(CC1C2CC3CC1CC(C2)C3)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C22H32O/c23-21(22-18-7-14-2-15(9-18)10-19(22)8-14)11-20-16-3-12-1-13(5-16)6-17(20)4-12/h12-20,22H,1-11H2/t12-,13+,14-,15+,16-,17+,18-,19+,20-,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.497 g/mol  logS: -8.1732  SlogP: 5.0902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128748  Sterimol/B1: 3.29298  Sterimol/B2: 3.96124  Sterimol/B3: 3.96838
  Sterimol/B4: 4.69376  Sterimol/L: 14.531 
 
 Surface and Volume Properties
  Accessible surface: 528.532  Positive charged surface: 435.145  Negative charged surface: 93.3865  Volume: 323.875
  Hydrophobic surface: 522.56  Hydrophilic surface: 5.9720000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.