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PUBCHEM-ZINC04217896

 MMsINC code: MMs03102521
Type: Neutral
Formula: C9H11NO4
SMILES:   o1cccc1C(=O)NC(CC)C(O)=O
InChI:   InChI=1/C9H11NO4/c1-2-6(9(12)13)10-8(11)7-4-3-5-14-7/h3-6H,2H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -1.8074  SlogP: 0.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743721  Sterimol/B1: 2.21624  Sterimol/B2: 2.67064  Sterimol/B3: 3.41575
  Sterimol/B4: 6.4009  Sterimol/L: 12.4441 
 
 Surface and Volume Properties
  Accessible surface: 393.417  Positive charged surface: 224.448  Negative charged surface: 168.969  Volume: 179.625
  Hydrophobic surface: 242.217  Hydrophilic surface: 151.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03102522
PUBCHEM-ZINC04217896