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PUBCHEM-ZINC02047099

 MMsINC code: MMs02865261
Type: Neutral
Formula: C10H15NO
SMILES:   OC(CNCC)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.25005  SlogP: 1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760632  Sterimol/B1: 2.77949  Sterimol/B2: 3.60397  Sterimol/B3: 3.62705
  Sterimol/B4: 3.78059  Sterimol/L: 13.4507 
 
 Surface and Volume Properties
  Accessible surface: 396.205  Positive charged surface: 265.254  Negative charged surface: 130.951  Volume: 182.125
  Hydrophobic surface: 315.553  Hydrophilic surface: 80.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02865262
PUBCHEM-ZINC02047099