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PUBCHEM-ZINC05440114

 MMsINC code: MMs03269692
Type: Neutral
Formula: C10H15NO
SMILES:   Oc1ccc(cc1)CC(N)(C)C
InChI:   InChI=1/C10H15NO/c1-10(2,11)7-8-3-5-9(12)6-4-8/h3-6,12H,7,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.40374  SlogP: 1.67197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140711  Sterimol/B1: 2.32599  Sterimol/B2: 2.50469  Sterimol/B3: 4.2045
  Sterimol/B4: 4.85175  Sterimol/L: 11.6364 
 
 Surface and Volume Properties
  Accessible surface: 366.741  Positive charged surface: 241.109  Negative charged surface: 125.633  Volume: 178.5
  Hydrophobic surface: 230.696  Hydrophilic surface: 136.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03269693
PUBCHEM-ZINC05440114