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ACROSORGANICS-ZINC00119568

 MMsINC code: MMs00004139
Type: Neutral
Formula: C12H17NO
SMILES:   OC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.60617  SlogP: 1.9097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131245  Sterimol/B1: 2.88026  Sterimol/B2: 3.23276  Sterimol/B3: 3.98142
  Sterimol/B4: 4.60147  Sterimol/L: 12.5316 
 
 Surface and Volume Properties
  Accessible surface: 414.977  Positive charged surface: 296.015  Negative charged surface: 118.962  Volume: 203.875
  Hydrophobic surface: 359.089  Hydrophilic surface: 55.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00004140
ACROSORGANICS-ZINC00119568