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NCID-ZINC01709974

 MMsINC code: MMs02337252
Type: Neutral
Formula: C9H11NO4
SMILES:   OC(=O)CC(n1cccc1)CC(O)=O
InChI:   InChI=1/C9H11NO4/c11-8(12)5-7(6-9(13)14)10-3-1-2-4-10/h1-4,7H,5-6H2,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=-1.92254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: 0.52237  SlogP: 1.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264456  Sterimol/B1: 2.63685  Sterimol/B2: 2.6695  Sterimol/B3: 4.54473
  Sterimol/B4: 6.57724  Sterimol/L: 11.5185 
 
 Surface and Volume Properties
  Accessible surface: 380.926  Positive charged surface: 231.914  Negative charged surface: 149.012  Volume: 180.375
  Hydrophobic surface: 196.826  Hydrophilic surface: 184.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02337253
NCID-ZINC01709974