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ASINEX-ZINC00368987

 MMsINC code: MMs00125289
Type: Neutral
Formula: C11H13OPS
SMILES:   S=P1(CCC(=O)CC1)c1ccccc1
InChI:   InChI=1/C11H13OPS/c12-10-6-8-13(14,9-7-10)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)=37.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.264 g/mol  logS: -2.42343  SlogP: 2.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969146  Sterimol/B1: 3.03932  Sterimol/B2: 3.53313  Sterimol/B3: 4.04562
  Sterimol/B4: 5.01266  Sterimol/L: 12.1369 
 
 Surface and Volume Properties
  Accessible surface: 409.679  Positive charged surface: 208.602  Negative charged surface: 201.077  Volume: 210.5
  Hydrophobic surface: 317.264  Hydrophilic surface: 92.415
 
 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.