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PUBCHEM-ZINC02573720

 MMsINC code: MMs02903406
Type: Neutral
Formula: C9H9O3P
SMILES:   P(O)(O)(=O)C1C=Cc2c1cccc2
InChI:   InChI=1/C9H9O3P/c10-13(11,12)9-6-5-7-3-1-2-4-8(7)9/h1-6,9H,(H2,10,11,12)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=5.84417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.142 g/mol  logS: -1.31714  SlogP: 0.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902495  Sterimol/B1: 3.28338  Sterimol/B2: 3.55207  Sterimol/B3: 3.58348
  Sterimol/B4: 5.07831  Sterimol/L: 11.0602 
 
 Surface and Volume Properties
  Accessible surface: 369.139  Positive charged surface: 197.778  Negative charged surface: 171.361  Volume: 170.375
  Hydrophobic surface: 230.764  Hydrophilic surface: 138.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.