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PUBCHEM-ZINC02002138

 MMsINC code: MMs02844090
Type: Neutral
Formula: C10H13NO2
SMILES:   OC1c2cc(O)ccc2CN(C1)C
InChI:   InChI=1/C10H13NO2/c1-11-5-7-2-3-8(12)4-9(7)10(13)6-11/h2-4,10,12-13H,5-6H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -0.81424  SlogP: 1.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514411  Sterimol/B1: 2.54947  Sterimol/B2: 3.0533  Sterimol/B3: 3.81444
  Sterimol/B4: 4.99884  Sterimol/L: 11.6275 
 
 Surface and Volume Properties
  Accessible surface: 372.298  Positive charged surface: 272.098  Negative charged surface: 100.201  Volume: 174
  Hydrophobic surface: 271.072  Hydrophilic surface: 101.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02844091
PUBCHEM-ZINC02002138