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AURORAFEINCHEMIE-ZINC03957851

 MMsINC code: MMs00459178
Type: Ionized
Formula: C23H22O4P-
SMILES:   P1(=O)([O-])C(O)(CC(CC1(O)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23O4P/c24-22(20-12-6-2-7-13-20)16-19(18-10-4-1-5-11-18)17-23(25,28(22,26)27)21-14-8-3-9-15-21/h1-15,19,24-25H,16-17H2,(H,26,27)/p-1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.58211  SlogP: 3.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217532  Sterimol/B1: 2.51828  Sterimol/B2: 3.96122  Sterimol/B3: 4.52525
  Sterimol/B4: 9.97686  Sterimol/L: 15.4168 
 
 Surface and Volume Properties
  Accessible surface: 617.837  Positive charged surface: 321.348  Negative charged surface: 296.489  Volume: 373.25
  Hydrophobic surface: 534.258  Hydrophilic surface: 83.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00459177
AURORAFEINCHEMIE-ZINC03957851