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NCID-ZINC01653730

 MMsINC code: MMs02292685
Type: Neutral
Formula: C11H15OP
SMILES:   P1(CCC(O)CC1)c1ccccc1
InChI:   InChI=1/C11H15OP/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -1.42544  SlogP: 1.9485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118089  Sterimol/B1: 3.3194  Sterimol/B2: 3.45323  Sterimol/B3: 3.81229
  Sterimol/B4: 4.17845  Sterimol/L: 12.0013 
 
 Surface and Volume Properties
  Accessible surface: 392.694  Positive charged surface: 262.599  Negative charged surface: 130.096  Volume: 197.75
  Hydrophobic surface: 335.103  Hydrophilic surface: 57.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.