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PUBCHEM-ZINC04202933

 MMsINC code: MMs03099196
Type: Neutral
Formula: C12H17NO
SMILES:   OCC1CCN(C1)Cc1ccccc1
InChI:   InChI=1/C12H17NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.48073  SlogP: 1.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815408  Sterimol/B1: 3.03059  Sterimol/B2: 3.28867  Sterimol/B3: 3.67222
  Sterimol/B4: 4.20199  Sterimol/L: 13.9905 
 
 Surface and Volume Properties
  Accessible surface: 421.021  Positive charged surface: 306.625  Negative charged surface: 114.395  Volume: 206.625
  Hydrophobic surface: 362.283  Hydrophilic surface: 58.738
 
 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


MMs03099197
PUBCHEM-ZINC04202933