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APOLLO-ZINC04284657

 MMsINC code: MMs00058234
Type: Neutral
Formula: C10H16O2
SMILES:   O(CCCC)C1=CC(=O)CCC1
InChI:   InChI=1/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.67277  SlogP: 2.44  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0412335  Sterimol/B1: 2.83446  Sterimol/B2: 2.97525  Sterimol/B3: 3.614
  Sterimol/B4: 4.59198  Sterimol/L: 13.4775 
 
 Surface and Volume Properties
  Accessible surface: 402.84  Positive charged surface: 283.161  Negative charged surface: 119.679  Volume: 180.625
  Hydrophobic surface: 326.68  Hydrophilic surface: 76.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.