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PUBCHEM-ZINC01998651

 MMsINC code: MMs02841050
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1cc(ccc1C)C(O)C(N)C
InChI:   InChI=1/C10H15NO2/c1-6-3-4-8(5-9(6)12)10(13)7(2)11/h3-5,7,10,12-13H,11H2,1-2H3/t7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.97299  SlogP: 1.17672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096208  Sterimol/B1: 2.91982  Sterimol/B2: 3.17554  Sterimol/B3: 3.92398
  Sterimol/B4: 4.45702  Sterimol/L: 11.8238 
 
 Surface and Volume Properties
  Accessible surface: 383.461  Positive charged surface: 252.726  Negative charged surface: 130.735  Volume: 184.625
  Hydrophobic surface: 233.555  Hydrophilic surface: 149.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02841051
PUBCHEM-ZINC01998651