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TYGER-ZINC04203119

 MMsINC code: MMs03950496
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+/m0/s1

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Potential Energy
Epot(MMFF94)=8.30807 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: 0.285776  Sterimol/B1: 2.58041  Sterimol/B2: 2.61046  Sterimol/B3: 3.65585
  Sterimol/B4: 5.45009  Sterimol/L: 9.83085 
 
 Surface and Volume Properties
  Accessible surface: 331.787  Positive charged surface: 182.593  Negative charged surface: 149.193  Volume: 150.125
  Hydrophobic surface: 125.14  Hydrophilic surface: 206.647
 
 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:


MMs03950495
TYGER-ZINC04203119