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CHEMBRIDGE-ZINC04045880

 MMsINC code: MMs00760719
Type: Neutral
Formula: C20H25N2O5P
SMILES:   P1(OC(CCO1)C)(=O)C(Nc1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H25N2O5P/c1-14(2)16-4-8-18(9-5-16)21-20(28(25)26-13-12-15(3)27-28)17-6-10-19(11-7-17)22(23)24/h4-11,14-15,20-21H,12-13H2,1-3H3/t15-,20-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.403 g/mol  logS: -5.82322  SlogP: 4.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119455  Sterimol/B1: 2.61299  Sterimol/B2: 2.70048  Sterimol/B3: 5.11816
  Sterimol/B4: 10.4738  Sterimol/L: 16.3861 
 
 Surface and Volume Properties
  Accessible surface: 672.15  Positive charged surface: 396.052  Negative charged surface: 276.099  Volume: 372.75
  Hydrophobic surface: 492.721  Hydrophilic surface: 179.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.