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PUBCHEM-ZINC04878312

 MMsINC code: MMs03181172
Type: Neutral
Formula: C11H12N2O2
SMILES:   O(C)c1ccc(cc1)-c1c([nH]nc1O)C
InChI:   InChI=1/C11H12N2O2/c1-7-10(11(14)13-12-7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=51.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.56038  SlogP: 2.09932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107409  Sterimol/B1: 2.21453  Sterimol/B2: 2.9563  Sterimol/B3: 3.5558
  Sterimol/B4: 6.57073  Sterimol/L: 13.0777 
 
 Surface and Volume Properties
  Accessible surface: 412.447  Positive charged surface: 279.705  Negative charged surface: 132.742  Volume: 197.5
  Hydrophobic surface: 275.827  Hydrophilic surface: 136.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03181173
PUBCHEM-ZINC04878312