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PUBCHEM-ZINC03161282

 MMsINC code: MMs03003448
Type: Neutral
Formula: C13H21OP
SMILES:   P(=O)(Cc1ccccc1)(C(C)C)C(C)C
InChI:   InChI=1/C13H21OP/c1-11(2)15(14,12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.284 g/mol  logS: -2.179  SlogP: 3.5627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161803  Sterimol/B1: 2.1999  Sterimol/B2: 2.97101  Sterimol/B3: 4.06131
  Sterimol/B4: 6.77911  Sterimol/L: 12.8409 
 
 Surface and Volume Properties
  Accessible surface: 437.096  Positive charged surface: 276.411  Negative charged surface: 160.685  Volume: 242.875
  Hydrophobic surface: 352.899  Hydrophilic surface: 84.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.