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NCID-ZINC01714660

 MMsINC code: MMs02340770
Type: Neutral
Formula: C13H20O4
SMILES:   O=C1CCCC1(C(CC(=O)C)C)C(OCC)=O
InChI:   InChI=1/C13H20O4/c1-4-17-12(16)13(7-5-6-11(13)15)9(2)8-10(3)14/h9H,4-8H2,1-3H3/t9-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=49.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.66023  SlogP: 1.9041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139519  Sterimol/B1: 3.12962  Sterimol/B2: 3.59141  Sterimol/B3: 3.80691
  Sterimol/B4: 6.8877  Sterimol/L: 13.1127 
 
 Surface and Volume Properties
  Accessible surface: 462.181  Positive charged surface: 306.145  Negative charged surface: 156.036  Volume: 239.125
  Hydrophobic surface: 349.84  Hydrophilic surface: 112.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.