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NCID-ZINC01719975

 MMsINC code: MMs02344983
Type: Neutral
Formula: C11H12NO4P
SMILES:   P1(Oc2ccc([N+](=O)[O-])cc2)(=O)C=C(CC1)C
InChI:   InChI=1/C11H12NO4P/c1-9-6-7-17(15,8-9)16-11-4-2-10(3-5-11)12(13)14/h2-5,8H,6-7H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.194 g/mol  logS: -2.16941  SlogP: 2.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580615  Sterimol/B1: 2.18078  Sterimol/B2: 2.97454  Sterimol/B3: 3.40952
  Sterimol/B4: 6.09699  Sterimol/L: 13.6147 
 
 Surface and Volume Properties
  Accessible surface: 444.097  Positive charged surface: 223.517  Negative charged surface: 220.58  Volume: 221.75
  Hydrophobic surface: 311.967  Hydrophilic surface: 132.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.