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NCID-ZINC05202972

 MMsINC code: MMs02448546
Type: Neutral
Formula: C14H18O
SMILES:   Oc1ccc(cc1C1C2CC(C1)CC2)C
InChI:   InChI=1/C14H18O/c1-9-2-5-14(15)13(6-9)12-8-10-3-4-11(12)7-10/h2,5-6,10-12,15H,3-4,7-8H2,1H3/t10-,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.297 g/mol  logS: -4.54456  SlogP: 3.60422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181485  Sterimol/B1: 2.22426  Sterimol/B2: 3.62884  Sterimol/B3: 3.67567
  Sterimol/B4: 6.08977  Sterimol/L: 11.6218 
 
 Surface and Volume Properties
  Accessible surface: 410.92  Positive charged surface: 289.123  Negative charged surface: 121.797  Volume: 216.25
  Hydrophobic surface: 375.612  Hydrophilic surface: 35.308
 
 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.