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NCID-ZINC01693472

 MMsINC code: MMs02324962
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(CC(CC(C)(C)C)C)CC(O)=O)C
InChI:   InChI=1/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10H,6-8H2,1-5H3,(H,13,14)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=66.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -3.23124  SlogP: 2.9385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173446  Sterimol/B1: 2.46217  Sterimol/B2: 3.07601  Sterimol/B3: 5.19358
  Sterimol/B4: 5.58547  Sterimol/L: 12.7515 
 
 Surface and Volume Properties
  Accessible surface: 453.08  Positive charged surface: 332.187  Negative charged surface: 120.893  Volume: 235.5
  Hydrophobic surface: 299.365  Hydrophilic surface: 153.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02324963
NCID-ZINC01693472