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NCID-ZINC01693474

 MMsINC code: MMs02324966
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)=61.8693 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: 0.144835  Sterimol/B1: 2.09833  Sterimol/B2: 3.57607  Sterimol/B3: 4.91311
  Sterimol/B4: 5.70744  Sterimol/L: 12.4935 
 
 Surface and Volume Properties
  Accessible surface: 457.032  Positive charged surface: 331.692  Negative charged surface: 125.341  Volume: 236.125
  Hydrophobic surface: 293.516  Hydrophilic surface: 163.516
 
 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


MMs02324967
NCID-ZINC01693474