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CHEMBRIDGE-ZINC03877404

 MMsINC code: MMs00755571
Type: Neutral
Formula: C20H26NO4P
SMILES:   P1(OC(CCO1)C)(=O)C(Nc1ccc(cc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C20H26NO4P/c1-4-23-19-11-7-17(8-12-19)20(21-18-9-5-15(2)6-10-18)26(22)24-14-13-16(3)25-26/h5-12,16,20-21H,4,13-14H2,1-3H3/t16-,20+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -4.38014  SlogP: 4.54822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825641  Sterimol/B1: 3.52191  Sterimol/B2: 4.18095  Sterimol/B3: 5.70796
  Sterimol/B4: 7.11063  Sterimol/L: 17.3422 
 
 Surface and Volume Properties
  Accessible surface: 662.442  Positive charged surface: 439.538  Negative charged surface: 222.904  Volume: 363.875
  Hydrophobic surface: 573.427  Hydrophilic surface: 89.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.