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PUBCHEM-ZINC06761026

 MMsINC code: MMs03854311
Type: Neutral
Formula: C9H13NO4
SMILES:   OC(=O)C1C2CCC(NC2)C1C(O)=O
InChI:   InChI=1/C9H13NO4/c11-8(12)6-4-1-2-5(10-3-4)7(6)9(13)14/h4-7,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: 0.36033  SlogP: -0.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334294  Sterimol/B1: 2.56648  Sterimol/B2: 3.35462  Sterimol/B3: 4.3202
  Sterimol/B4: 4.40153  Sterimol/L: 9.39757 
 
 Surface and Volume Properties
  Accessible surface: 349.218  Positive charged surface: 257.011  Negative charged surface: 92.2072  Volume: 172.5
  Hydrophobic surface: 184.237  Hydrophilic surface: 164.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03854312
PUBCHEM-ZINC06761026