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ACROSORGANICS-ZINC00066050

 MMsINC code: MMs00003651
Type: Neutral
Formula: C12H17NO
SMILES:   OC1CCCN(C1)Cc1ccccc1
InChI:   InChI=1/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.588 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: 0.121952  Sterimol/B1: 2.64657  Sterimol/B2: 3.79888  Sterimol/B3: 4.02272
  Sterimol/B4: 4.11369  Sterimol/L: 12.9338 
 
 Surface and Volume Properties
  Accessible surface: 416.126  Positive charged surface: 295.31  Negative charged surface: 120.816  Volume: 204.75
  Hydrophobic surface: 359.236  Hydrophilic surface: 56.89
 
 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


MMs00003652
ACROSORGANICS-ZINC00066050