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NCID-ZINC05955664

 MMsINC code: MMs02513175
Type: Neutral
Formula: C16H17O3P
SMILES:   P(O)(=O)(C(O)(\C=C\c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C16H17O3P/c1-16(17,13-12-14-8-4-2-5-9-14)20(18,19)15-10-6-3-7-11-15/h2-13,17H,1H3,(H,18,19)/b13-12+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.1089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.283 g/mol  logS: -3.28985  SlogP: 1.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423541  Sterimol/B1: 2.39433  Sterimol/B2: 2.70553  Sterimol/B3: 4.6823
  Sterimol/B4: 5.44737  Sterimol/L: 16.9028 
 
 Surface and Volume Properties
  Accessible surface: 516.871  Positive charged surface: 261.086  Negative charged surface: 255.785  Volume: 280.375
  Hydrophobic surface: 404.713  Hydrophilic surface: 112.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.