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PUBCHEM-ZINC05485202

 MMsINC code: MMs03282987
Type: Neutral
Formula: C11H13OP
SMILES:   P1(CCC(=O)CC1)c1ccccc1
InChI:   InChI=1/C11H13OP/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11/h1-5H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.31963  SlogP: 2.1567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830402  Sterimol/B1: 2.9279  Sterimol/B2: 3.44416  Sterimol/B3: 3.58405
  Sterimol/B4: 4.13041  Sterimol/L: 11.9022 
 
 Surface and Volume Properties
  Accessible surface: 389.865  Positive charged surface: 234.611  Negative charged surface: 155.254  Volume: 192.75
  Hydrophobic surface: 331.195  Hydrophilic surface: 58.67
 
 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.