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NCID-ZINC01687920

 MMsINC code: MMs02320555
Type: Neutral
Formula: C12H22O3
SMILES:   OC1(CCCCC1)CC(OCCCC)=O
InChI:   InChI=1/C12H22O3/c1-2-3-9-15-11(13)10-12(14)7-5-4-6-8-12/h14H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.19343  SlogP: 2.415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047683  Sterimol/B1: 2.69704  Sterimol/B2: 3.64386  Sterimol/B3: 3.78389
  Sterimol/B4: 4.10229  Sterimol/L: 15.9223 
 
 Surface and Volume Properties
  Accessible surface: 470.961  Positive charged surface: 369.392  Negative charged surface: 101.569  Volume: 228.875
  Hydrophobic surface: 392.332  Hydrophilic surface: 78.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.