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NCID-ZINC01666773

 MMsINC code: MMs02302893
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C10H15NO/c1-8(12)9-4-6-10(7-5-9)11(2)3/h4-8,12H,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.41052  SlogP: 1.9014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630385  Sterimol/B1: 2.10447  Sterimol/B2: 3.64532  Sterimol/B3: 3.72889
  Sterimol/B4: 3.98379  Sterimol/L: 12.1026 
 
 Surface and Volume Properties
  Accessible surface: 383.528  Positive charged surface: 293.678  Negative charged surface: 89.8506  Volume: 181.25
  Hydrophobic surface: 316.868  Hydrophilic surface: 66.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.