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NCID-ZINC01612986

 MMsINC code: MMs02263181
Type: Neutral
Formula: C11H15OP
SMILES:   P1(=O)(CC(CC1)C)c1ccccc1
InChI:   InChI=1/C11H15OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -1.68027  SlogP: 1.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990033  Sterimol/B1: 2.83573  Sterimol/B2: 3.07758  Sterimol/B3: 3.74938
  Sterimol/B4: 5.20058  Sterimol/L: 12.4413 
 
 Surface and Volume Properties
  Accessible surface: 401.815  Positive charged surface: 246.881  Negative charged surface: 154.934  Volume: 198.75
  Hydrophobic surface: 352.496  Hydrophilic surface: 49.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.