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MDPI-ZINC03851138

 MMsINC code: MMs02183146
Type: Neutral
Formula: C20H21N2O4P
SMILES:   P(Oc1ccccc1)(=O)(NOCc1ccccc1)NOCc1ccccc1
InChI:   InChI=1/C20H21N2O4P/c23-27(26-20-14-8-3-9-15-20,21-24-16-18-10-4-1-5-11-18)22-25-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -5.06368  SlogP: 4.0789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683519  Sterimol/B1: 3.04078  Sterimol/B2: 4.31052  Sterimol/B3: 4.49043
  Sterimol/B4: 4.85208  Sterimol/L: 18.931 
 
 Surface and Volume Properties
  Accessible surface: 640.546  Positive charged surface: 372.966  Negative charged surface: 267.58  Volume: 360
  Hydrophobic surface: 543  Hydrophilic surface: 97.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.