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PUBCHEM-ZINC02009382

 MMsINC code: MMs02848253
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C(N)C)c1ccc(cc1)C
InChI:   InChI=1/C10H15NO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8,10,12H,11H2,1-2H3/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.64839  SlogP: 1.47112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998216  Sterimol/B1: 2.91133  Sterimol/B2: 3.41423  Sterimol/B3: 3.8493
  Sterimol/B4: 4.01824  Sterimol/L: 11.9961 
 
 Surface and Volume Properties
  Accessible surface: 377.579  Positive charged surface: 245.473  Negative charged surface: 132.106  Volume: 179.625
  Hydrophobic surface: 281.142  Hydrophilic surface: 96.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02848254
PUBCHEM-ZINC02009382