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NCID-ZINC01604172

 MMsINC code: MMs02256692
Type: Neutral
Formula: C12H21FO2
SMILES:   FC(CCC(CCC=C(C)C)C)C(O)=O
InChI:   InChI=1/C12H21FO2/c1-9(2)5-4-6-10(3)7-8-11(13)12(14)15/h5,10-11H,4,6-8H2,1-3H3,(H,14,15)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=36.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.296 g/mol  logS: -3.83857  SlogP: 3.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793017  Sterimol/B1: 2.02127  Sterimol/B2: 3.07492  Sterimol/B3: 3.79727
  Sterimol/B4: 5.32956  Sterimol/L: 15.9626 
 
 Surface and Volume Properties
  Accessible surface: 478.738  Positive charged surface: 313.215  Negative charged surface: 165.523  Volume: 230.375
  Hydrophobic surface: 314.657  Hydrophilic surface: 164.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02256693
NCID-ZINC01604172