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PUBCHEM-ZINC05157271

 MMsINC code: MMs03213732
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1CC1CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c8-5(7(11)12)2-3-1-4(3)6(9)10/h3-5H,1-2,8H2,(H,9,10)(H,11,12)/p-1/t3-,4+,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.41292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.15528  SlogP: -3.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152767  Sterimol/B1: 2.34692  Sterimol/B2: 3.03742  Sterimol/B3: 3.09053
  Sterimol/B4: 5.16246  Sterimol/L: 10.3026 
 
 Surface and Volume Properties
  Accessible surface: 336.041  Positive charged surface: 186.735  Negative charged surface: 149.306  Volume: 150.875
  Hydrophobic surface: 115.281  Hydrophilic surface: 220.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03213731
PUBCHEM-ZINC05157271