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IBS-ZINC00155057

 MMsINC code: MMs01730932
Type: Neutral
Formula: C13H22O3
SMILES:   OC1(CCCC1)C(C(O)=O)C1CCCCC1
InChI:   InChI=1/C13H22O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h10-11,16H,1-9H2,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.89751  SlogP: 2.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176276  Sterimol/B1: 3.32385  Sterimol/B2: 3.36101  Sterimol/B3: 4.07677
  Sterimol/B4: 5.51344  Sterimol/L: 12.2792 
 
 Surface and Volume Properties
  Accessible surface: 423.782  Positive charged surface: 333.256  Negative charged surface: 90.5256  Volume: 227.875
  Hydrophobic surface: 337.669  Hydrophilic surface: 86.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01730933
IBS-ZINC00155057