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PUBCHEM-ZINC05426033

 MMsINC code: MMs03266794
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1[NH2+]CCC1CC(=O)[O-]
InChI:   InChI=1/C7H11NO4/c9-5(10)3-4-1-2-8-6(4)7(11)12/h4,6,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=18.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.15453  SlogP: -4.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191163  Sterimol/B1: 2.47462  Sterimol/B2: 2.89637  Sterimol/B3: 3.23579
  Sterimol/B4: 6.24428  Sterimol/L: 10.1577 
 
 Surface and Volume Properties
  Accessible surface: 335.159  Positive charged surface: 198.681  Negative charged surface: 136.479  Volume: 149.25
  Hydrophobic surface: 121.375  Hydrophilic surface: 213.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03266793
PUBCHEM-ZINC05426033