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PUBCHEM-ZINC05996373

 MMsINC code: MMs03480364
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1ccc(cc1)C(O)CCNC
InChI:   InChI=1/C10H15NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,10-13H,6-7H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.76266  SlogP: 1.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739542  Sterimol/B1: 2.42506  Sterimol/B2: 3.48878  Sterimol/B3: 3.76989
  Sterimol/B4: 3.79014  Sterimol/L: 13.9383 
 
 Surface and Volume Properties
  Accessible surface: 406.675  Positive charged surface: 295.781  Negative charged surface: 110.894  Volume: 188.375
  Hydrophobic surface: 292.59  Hydrophilic surface: 114.085
 
 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


MMs03480365
PUBCHEM-ZINC05996373