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NCID-ZINC01613072

 MMsINC code: MMs02263258
Type: Neutral
Formula: C12H17OP
SMILES:   P1(=O)(CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C12H17OP/c1-11-7-9-14(13,10-8-11)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.19549  SlogP: 2.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15995  Sterimol/B1: 2.52331  Sterimol/B2: 2.70241  Sterimol/B3: 4.86951
  Sterimol/B4: 5.00073  Sterimol/L: 12.2456 
 
 Surface and Volume Properties
  Accessible surface: 409.894  Positive charged surface: 255.826  Negative charged surface: 154.068  Volume: 212.75
  Hydrophobic surface: 368.637  Hydrophilic surface: 41.257
 
 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.