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PUBCHEM-ZINC05688448

 MMsINC code: MMs03348905
Type: Neutral
Formula: C9H12NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC)(=O)CC
InChI:   InChI=1/C9H12NO5P/c1-3-16(13,14-2)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.171 g/mol  logS: -2.4309  SlogP: 1.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656471  Sterimol/B1: 2.53319  Sterimol/B2: 2.57609  Sterimol/B3: 3.57447
  Sterimol/B4: 6.55916  Sterimol/L: 13.2119 
 
 Surface and Volume Properties
  Accessible surface: 436.2  Positive charged surface: 242.594  Negative charged surface: 193.605  Volume: 208
  Hydrophobic surface: 300.035  Hydrophilic surface: 136.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.