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NCID-ZINC01593059

 MMsINC code: MMs02247388
Type: Neutral
Formula: C13H24O3
SMILES:   OC1(CCCCC1)C(C(C(C)C)C)C(O)=O
InChI:   InChI=1/C13H24O3/c1-9(2)10(3)11(12(14)15)13(16)7-5-4-6-8-13/h9-11,16H,4-8H2,1-3H3,(H,14,15)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=123.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.99955  SlogP: 2.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272523  Sterimol/B1: 3.23877  Sterimol/B2: 3.26356  Sterimol/B3: 3.99061
  Sterimol/B4: 6.68822  Sterimol/L: 11.2701 
 
 Surface and Volume Properties
  Accessible surface: 421.161  Positive charged surface: 301.47  Negative charged surface: 119.691  Volume: 234.625
  Hydrophobic surface: 282.018  Hydrophilic surface: 139.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02247389
NCID-ZINC01593059