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PUBCHEM-ZINC02037993

 MMsINC code: MMs02862333
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1ccc(cc1)C(O)CNCC
InChI:   InChI=1/C10H15NO2/c1-2-11-7-10(13)8-3-5-9(12)6-4-8/h3-6,10-13H,2,7H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.8881  SlogP: 1.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669836  Sterimol/B1: 2.76107  Sterimol/B2: 3.60329  Sterimol/B3: 3.6308
  Sterimol/B4: 3.8326  Sterimol/L: 14.2132 
 
 Surface and Volume Properties
  Accessible surface: 411.444  Positive charged surface: 280.713  Negative charged surface: 130.731  Volume: 188.625
  Hydrophobic surface: 278.841  Hydrophilic surface: 132.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02862334
PUBCHEM-ZINC02037993