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PUBCHEM-ZINC03639011

 MMsINC code: MMs03030624
Type: Neutral
Formula: C13H21N2O5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCCCN
InChI:   InChI=1/C13H21N2O5P/c1-2-19-21(18,11-5-3-4-10-14)20-13-8-6-12(7-9-13)15(16)17/h6-9H,2-5,10-11,14H2,1H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.294 g/mol  logS: -2.72757  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734751  Sterimol/B1: 2.3794  Sterimol/B2: 3.35201  Sterimol/B3: 3.45205
  Sterimol/B4: 11.5048  Sterimol/L: 15.888 
 
 Surface and Volume Properties
  Accessible surface: 588.951  Positive charged surface: 377.521  Negative charged surface: 211.429  Volume: 289.625
  Hydrophobic surface: 385.335  Hydrophilic surface: 203.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03030625
PUBCHEM-ZINC03639011