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NCID-ZINC01599437

 MMsINC code: MMs02252722
Type: Neutral
Formula: C12H22O3
SMILES:   OC1(CCCCC1)C(OCCC(C)C)=O
InChI:   InChI=1/C12H22O3/c1-10(2)6-9-15-11(13)12(14)7-4-3-5-8-12/h10,14H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.82673  SlogP: 2.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762953  Sterimol/B1: 2.5685  Sterimol/B2: 3.09086  Sterimol/B3: 4.08037
  Sterimol/B4: 4.14143  Sterimol/L: 15.09 
 
 Surface and Volume Properties
  Accessible surface: 465.396  Positive charged surface: 350.752  Negative charged surface: 114.645  Volume: 228.75
  Hydrophobic surface: 367.928  Hydrophilic surface: 97.468
 
 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.