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ACROSORGANICS-ZINC00119408

 MMsINC code: MMs00004108
Type: Neutral
Formula: C13H17NO
SMILES:   O=C1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.285 g/mol  logS: -1.56183  SlogP: 1.89397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740621  Sterimol/B1: 2.96711  Sterimol/B2: 3.55938  Sterimol/B3: 3.58812
  Sterimol/B4: 3.73277  Sterimol/L: 14.4987 
 
 Surface and Volume Properties
  Accessible surface: 440.581  Positive charged surface: 289.924  Negative charged surface: 150.657  Volume: 215.75
  Hydrophobic surface: 393.346  Hydrophilic surface: 47.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00004109
ACROSORGANICS-ZINC00119408