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ENAMINE-ZINC03178304

 MMsINC code: MMs01296598
Type: Neutral
Formula: C13H20NO6P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H20NO6P/c1-9(2)19-21(18,20-10(3)4)13(15)11-6-5-7-12(8-11)14(16)17/h5-10,13,15H,1-4H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.278 g/mol  logS: -3.15654  SlogP: 2.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146564  Sterimol/B1: 2.80182  Sterimol/B2: 3.9784  Sterimol/B3: 4.77368
  Sterimol/B4: 6.38521  Sterimol/L: 14.4519 
 
 Surface and Volume Properties
  Accessible surface: 545.772  Positive charged surface: 305.078  Negative charged surface: 240.694  Volume: 285
  Hydrophobic surface: 340.323  Hydrophilic surface: 205.449
 
 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: no related molecules available.