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MDPI-ZINC01643771

 MMsINC code: MMs02175885
Type: Ionized
Formula: C11H12NO4-
SMILES:   O=C([O-])c1c(C)c(C)c([N+](=O)[O-])c(C)c1C
InChI:   InChI=1/C11H13NO4/c1-5-7(3)10(12(15)16)8(4)6(2)9(5)11(13)14/h1-4H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=69.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -3.67374  SlogP: 1.19198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826493  Sterimol/B1: 2.78069  Sterimol/B2: 2.97249  Sterimol/B3: 3.81459
  Sterimol/B4: 6.67985  Sterimol/L: 9.57422 
 
 Surface and Volume Properties
  Accessible surface: 401.936  Positive charged surface: 182.357  Negative charged surface: 219.58  Volume: 202.5
  Hydrophobic surface: 263.049  Hydrophilic surface: 138.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02175884
MDPI-ZINC01643771