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ACROSORGANICS-ZINC00161711

 MMsINC code: MMs00005976
Type: Neutral
Formula: C11H13OP
SMILES:   P1(=O)(C=C(CC1)C)c1ccccc1
InChI:   InChI=1/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=47.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.2464  SlogP: 1.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145082  Sterimol/B1: 2.30918  Sterimol/B2: 2.74569  Sterimol/B3: 4.46974
  Sterimol/B4: 5.31023  Sterimol/L: 12.4345 
 
 Surface and Volume Properties
  Accessible surface: 401.298  Positive charged surface: 224.688  Negative charged surface: 176.61  Volume: 194.625
  Hydrophobic surface: 352.314  Hydrophilic surface: 48.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.