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NCID-ZINC01612985

 MMsINC code: MMs02263180
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2586 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: 0.101663  Sterimol/B1: 2.94257  Sterimol/B2: 3.26566  Sterimol/B3: 3.5759
  Sterimol/B4: 5.17375  Sterimol/L: 12.624 
 
 Surface and Volume Properties
  Accessible surface: 405.944  Positive charged surface: 250.667  Negative charged surface: 155.276  Volume: 196.375
  Hydrophobic surface: 355.867  Hydrophilic surface: 50.077
 
 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.