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NCID-ZINC04804123

 MMsINC code: MMs02408403
Type: Neutral
Formula: C13H24O4
SMILES:   O1CCCC1C(O)C(CCCC)C(OCC)=O
InChI:   InChI=1/C13H24O4/c1-3-5-7-10(13(15)16-4-2)12(14)11-8-6-9-17-11/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -2.44775  SlogP: 1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145953  Sterimol/B1: 2.25349  Sterimol/B2: 3.73329  Sterimol/B3: 3.82365
  Sterimol/B4: 8.12223  Sterimol/L: 14.4219 
 
 Surface and Volume Properties
  Accessible surface: 507.874  Positive charged surface: 403.207  Negative charged surface: 104.666  Volume: 256.75
  Hydrophobic surface: 402.77  Hydrophilic surface: 105.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.