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NCID-ZINC01628815

 MMsINC code: MMs02274511
Type: Ionized
Formula: C14H12NO4-
SMILES:   O=C([O-])c1ccc(cc1)C1C2CC(C=C2)C1[N+](=O)[O-]
InChI:   InChI=1/C14H13NO4/c16-14(17)9-3-1-8(2-4-9)12-10-5-6-11(7-10)13(12)15(18)19/h1-6,10-13H,7H2,(H,16,17)/p-1/t10-,11+,12+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.253 g/mol  logS: -2.80326  SlogP: 0.9849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158425  Sterimol/B1: 2.60168  Sterimol/B2: 3.92547  Sterimol/B3: 4.56799
  Sterimol/B4: 4.91394  Sterimol/L: 13.6525 
 
 Surface and Volume Properties
  Accessible surface: 449.22  Positive charged surface: 208.75  Negative charged surface: 240.47  Volume: 230.25
  Hydrophobic surface: 256.525  Hydrophilic surface: 192.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02274510
NCID-ZINC01628815