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NCID-ZINC01848546

 MMsINC code: MMs02371420
Type: Neutral
Formula: C12H22O3
SMILES:   O1CCCC1COC(=O)CCCCCC
InChI:   InChI=1/C12H22O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h11H,2-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=22.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.96374  SlogP: 2.679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283331  Sterimol/B1: 2.79374  Sterimol/B2: 3.07723  Sterimol/B3: 3.43972
  Sterimol/B4: 3.6846  Sterimol/L: 18.1395 
 
 Surface and Volume Properties
  Accessible surface: 503.264  Positive charged surface: 403.751  Negative charged surface: 99.5134  Volume: 231.875
  Hydrophobic surface: 428.865  Hydrophilic surface: 74.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.