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NCID-ZINC01714635

 MMsINC code: MMs02340748
Type: Neutral
Formula: C13H20O5
SMILES:   O=C1C(CCC1C(OCC)=O)CCC(OCC)=O
InChI:   InChI=1/C13H20O5/c1-3-17-11(14)8-6-9-5-7-10(12(9)15)13(16)18-4-2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=20.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.298 g/mol  logS: -1.54168  SlogP: 1.4881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400729  Sterimol/B1: 2.8946  Sterimol/B2: 3.21339  Sterimol/B3: 3.25854
  Sterimol/B4: 7.26969  Sterimol/L: 15.8265 
 
 Surface and Volume Properties
  Accessible surface: 528.415  Positive charged surface: 386.178  Negative charged surface: 142.237  Volume: 254.125
  Hydrophobic surface: 382.05  Hydrophilic surface: 146.365
 
 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.