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IBS-ZINC05342116

 MMsINC code: MMs01940196
Type: Neutral
Formula: C14H18O
SMILES:   Oc1cc(C)c(cc1)C1C2CC(C1)CC2
InChI:   InChI=1/C14H18O/c1-9-6-12(15)4-5-13(9)14-8-10-2-3-11(14)7-10/h4-6,10-11,14-15H,2-3,7-8H2,1H3/t10-,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.297 g/mol  logS: -4.85801  SlogP: 3.60422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167329  Sterimol/B1: 2.15314  Sterimol/B2: 3.39884  Sterimol/B3: 3.73399
  Sterimol/B4: 6.56725  Sterimol/L: 11.7639 
 
 Surface and Volume Properties
  Accessible surface: 399.101  Positive charged surface: 279.699  Negative charged surface: 119.402  Volume: 211.875
  Hydrophobic surface: 347.581  Hydrophilic surface: 51.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.