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PUBCHEM-ZINC03624607

 MMsINC code: MMs03025427
Type: Neutral
Formula: C14H13NO
SMILES:   OC1c2c(CCc3c1cncc3)cccc2
InChI:   InChI=1/C14H13NO/c16-14-12-4-2-1-3-10(12)5-6-11-7-8-15-9-13(11)14/h1-4,7-9,14,16H,5-6H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.264 g/mol  logS: -2.51146  SlogP: 2.35734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424486  Sterimol/B1: 2.90641  Sterimol/B2: 2.98453  Sterimol/B3: 3.85366
  Sterimol/B4: 4.62559  Sterimol/L: 12.8078 
 
 Surface and Volume Properties
  Accessible surface: 401.557  Positive charged surface: 262.957  Negative charged surface: 138.6  Volume: 210.5
  Hydrophobic surface: 352.348  Hydrophilic surface: 49.209
 
 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.