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NCID-ZINC05051728

 MMsINC code: MMs02433446
Type: Neutral
Formula: C9H15O3P
SMILES:   P(OC)(OC)(=O)C1C2CC(C1)C=C2
InChI:   InChI=1/C9H15O3P/c1-11-13(10,12-2)9-6-7-3-4-8(9)5-7/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.19 g/mol  logS: -0.33138  SlogP: 1.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169364  Sterimol/B1: 2.43263  Sterimol/B2: 3.55561  Sterimol/B3: 3.94429
  Sterimol/B4: 5.69176  Sterimol/L: 10.5349 
 
 Surface and Volume Properties
  Accessible surface: 389.09  Positive charged surface: 321.487  Negative charged surface: 67.603  Volume: 190
  Hydrophobic surface: 341.132  Hydrophilic surface: 47.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.