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PUBCHEM-ZINC02009373

 MMsINC code: MMs02848242
Type: Neutral
Formula: C11H17NO
SMILES:   OC(C(N)CC)c1ccc(cc1)C
InChI:   InChI=1/C11H17NO/c1-3-10(12)11(13)9-6-4-8(2)5-7-9/h4-7,10-11,13H,3,12H2,1-2H3/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.85016  SlogP: 1.86122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917144  Sterimol/B1: 2.18779  Sterimol/B2: 3.45232  Sterimol/B3: 3.73583
  Sterimol/B4: 4.31257  Sterimol/L: 13.3378 
 
 Surface and Volume Properties
  Accessible surface: 405.996  Positive charged surface: 264.93  Negative charged surface: 141.066  Volume: 196.75
  Hydrophobic surface: 310.488  Hydrophilic surface: 95.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02848243
PUBCHEM-ZINC02009373