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PUBCHEM-ZINC02009384

 MMsINC code: MMs02848257
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3907 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: 0.101777  Sterimol/B1: 2.96433  Sterimol/B2: 3.31359  Sterimol/B3: 3.90669
  Sterimol/B4: 4.21518  Sterimol/L: 11.8928 
 
 Surface and Volume Properties
  Accessible surface: 372.813  Positive charged surface: 237.579  Negative charged surface: 135.234  Volume: 179
  Hydrophobic surface: 265.859  Hydrophilic surface: 106.954
 
 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


MMs02848258
PUBCHEM-ZINC02009384