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PUBCHEM-ZINC06233806

 MMsINC code: MMs03627351
Type: Neutral
Formula: C21H26NO5P
SMILES:   P(OCC)(OCC)(=O)C(NC(=O)\C=C/c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C21H26NO5P/c1-4-26-28(24,27-5-2)21(18-9-7-6-8-10-18)22-20(23)16-13-17-11-14-19(25-3)15-12-17/h6-16,21H,4-5H2,1-3H3,(H,22,23)/b16-13-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.415 g/mol  logS: -4.4111  SlogP: 3.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233133  Sterimol/B1: 2.23691  Sterimol/B2: 5.11099  Sterimol/B3: 5.82088
  Sterimol/B4: 8.60382  Sterimol/L: 15.4236 
 
 Surface and Volume Properties
  Accessible surface: 709.333  Positive charged surface: 469.085  Negative charged surface: 240.249  Volume: 388.875
  Hydrophobic surface: 615.716  Hydrophilic surface: 93.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.