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ACROSORGANICS-ZINC02046934

 MMsINC code: MMs00012814
Type: Neutral
Formula: C12H19O3P
SMILES:   P(OCC)(OCC)(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=32.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.50762  SlogP: 2.95732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779681  Sterimol/B1: 2.20058  Sterimol/B2: 3.24133  Sterimol/B3: 3.58159
  Sterimol/B4: 7.41359  Sterimol/L: 14.9967 
 
 Surface and Volume Properties
  Accessible surface: 500.106  Positive charged surface: 332.967  Negative charged surface: 167.138  Volume: 242.75
  Hydrophobic surface: 422.455  Hydrophilic surface: 77.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.