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PUBCHEM-ZINC04203118

 MMsINC code: MMs03099394
Type: Ionized
Formula: C7H10NO4-
SMILES:   O=C([O-])C1CC([NH2+]C1C)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c1-3-4(6(9)10)2-5(8-3)7(11)12/h3-5,8H,2H2,1H3,(H,9,10)(H,11,12)/p-1/t3-,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=6.31029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.27997  SlogP: -4.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252661  Sterimol/B1: 2.41341  Sterimol/B2: 2.61028  Sterimol/B3: 3.27131
  Sterimol/B4: 6.28822  Sterimol/L: 9.82818 
 
 Surface and Volume Properties
  Accessible surface: 331.725  Positive charged surface: 186.413  Negative charged surface: 145.312  Volume: 148.5
  Hydrophobic surface: 127.172  Hydrophilic surface: 204.553
 
 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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Parent related molecule:


MMs03099393
PUBCHEM-ZINC04203118