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PUBCHEM-ZINC05010890

 MMsINC code: MMs03189082
Type: Neutral
Formula: C14H13NO
SMILES:   OC1(CCc2c1cccc2)c1ccncc1
InChI:   InChI=1/C14H13NO/c16-14(12-6-9-15-10-7-12)8-5-11-3-1-2-4-13(11)14/h1-4,6-7,9-10,16H,5,8H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.264 g/mol  logS: -2.0513  SlogP: 2.57517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255922  Sterimol/B1: 2.68553  Sterimol/B2: 3.56872  Sterimol/B3: 5.00688
  Sterimol/B4: 5.08405  Sterimol/L: 11.2903 
 
 Surface and Volume Properties
  Accessible surface: 409.135  Positive charged surface: 261.517  Negative charged surface: 147.618  Volume: 210.125
  Hydrophobic surface: 361.55  Hydrophilic surface: 47.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.