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NCID-ZINC01768492

 MMsINC code: MMs02370580
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CC(C)C)C)C(=O)C(CCC)C
InChI:   InChI=1/C12H24O2/c1-6-7-10(4)12(13)14-11(5)8-9(2)3/h9-11H,6-8H2,1-5H3/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=20.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.32668  SlogP: 3.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955764  Sterimol/B1: 2.94403  Sterimol/B2: 3.701  Sterimol/B3: 3.97726
  Sterimol/B4: 4.90042  Sterimol/L: 14.4445 
 
 Surface and Volume Properties
  Accessible surface: 471.335  Positive charged surface: 341.291  Negative charged surface: 130.044  Volume: 233.375
  Hydrophobic surface: 349.434  Hydrophilic surface: 121.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.