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PUBCHEM-ZINC02379727

 MMsINC code: MMs02885863
Type: Neutral
Formula: C10H13NO
SMILES:   O=C(Nc1cc(ccc1)CC)C
InChI:   InChI=1/C10H13NO/c1-3-9-5-4-6-10(7-9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -2.58347  SlogP: 2.20737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047993  Sterimol/B1: 2.10532  Sterimol/B2: 2.15842  Sterimol/B3: 3.39618
  Sterimol/B4: 5.76887  Sterimol/L: 12.5189 
 
 Surface and Volume Properties
  Accessible surface: 382.194  Positive charged surface: 241.466  Negative charged surface: 140.728  Volume: 173
  Hydrophobic surface: 306.975  Hydrophilic surface: 75.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.