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NCID-ZINC04726969

 MMsINC code: MMs02398739
Type: Ionized
Formula: C8H10NO4-
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)N
InChI:   InChI=1/C8H11NO4/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H2,9,10)(H,11,12)/p-1/t3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.171 g/mol  logS: -0.48221  SlogP: -1.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248716  Sterimol/B1: 2.49538  Sterimol/B2: 3.12854  Sterimol/B3: 3.82163
  Sterimol/B4: 6.03421  Sterimol/L: 9.75626 
 
 Surface and Volume Properties
  Accessible surface: 344.572  Positive charged surface: 205.734  Negative charged surface: 138.838  Volume: 157.25
  Hydrophobic surface: 139.431  Hydrophilic surface: 205.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02398738
NCID-ZINC04726969