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FDA-ZINC00001920

 MMsINC code: MMs01724917
Type: Neutral
Formula: C12H17NO
SMILES:   O1CCN(C)C(C)C1c1ccccc1
InChI:   InChI=1/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.87502  SlogP: 2.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146384  Sterimol/B1: 2.12448  Sterimol/B2: 3.35558  Sterimol/B3: 3.40137
  Sterimol/B4: 6.44801  Sterimol/L: 12.2755 
 
 Surface and Volume Properties
  Accessible surface: 406.747  Positive charged surface: 303.626  Negative charged surface: 103.121  Volume: 206.5
  Hydrophobic surface: 379.932  Hydrophilic surface: 26.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01724918
FDA-ZINC00001920