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PUBCHEM-ZINC01092861

 MMsINC code: MMs02768157
Type: Neutral
Formula: C21H20NO4P
SMILES:   P(O)(=O)(C(NOC(=O)Cc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20NO4P/c23-20(16-17-10-4-1-5-11-17)26-22-21(18-12-6-2-7-13-18)27(24,25)19-14-8-3-9-15-19/h1-15,21-22H,16H2,(H,24,25)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=146.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.368 g/mol  logS: -4.41896  SlogP: 2.59687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612554  Sterimol/B1: 3.51891  Sterimol/B2: 3.82683  Sterimol/B3: 4.29619
  Sterimol/B4: 6.61363  Sterimol/L: 18.5009 
 
 Surface and Volume Properties
  Accessible surface: 629.642  Positive charged surface: 352.881  Negative charged surface: 276.761  Volume: 359.875
  Hydrophobic surface: 523.006  Hydrophilic surface: 106.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.