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PUBCHEM-ZINC02855050

 MMsINC code: MMs02940574
Type: Ionized
Formula: C12H12NO4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)C2C3CC(C=C3)C12C
InChI:   InChI=1/C12H13NO4/c1-12-7-3-2-6(4-7)9(12)10(16)13(11(12)17)5-8(14)15/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)/p-1/t6-,7+,9+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=49.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -0.99597  SlogP: -1.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27707  Sterimol/B1: 2.17584  Sterimol/B2: 3.60946  Sterimol/B3: 4.27123
  Sterimol/B4: 6.58641  Sterimol/L: 11.3158 
 
 Surface and Volume Properties
  Accessible surface: 393.739  Positive charged surface: 233.246  Negative charged surface: 160.493  Volume: 206.75
  Hydrophobic surface: 218.198  Hydrophilic surface: 175.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02940573
PUBCHEM-ZINC02855050