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OTAVA-ZINC01924089

 MMsINC code: MMs02567950
Type: Neutral
Formula: C10H10N2O3
SMILES:   O=C1n2cc(cc2C=C(N1)C)CC(O)=O
InChI:   InChI=1/C10H10N2O3/c1-6-2-8-3-7(4-9(13)14)5-12(8)10(15)11-6/h2-3,5H,4H2,1H3,(H,11,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=44.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -0.83556  SlogP: 1.04727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525759  Sterimol/B1: 2.85275  Sterimol/B2: 3.06084  Sterimol/B3: 3.13221
  Sterimol/B4: 5.37029  Sterimol/L: 13.2803 
 
 Surface and Volume Properties
  Accessible surface: 400.849  Positive charged surface: 233.924  Negative charged surface: 166.924  Volume: 185.625
  Hydrophobic surface: 222.077  Hydrophilic surface: 178.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02567951
OTAVA-ZINC01924089