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NCID-ZINC05460252

 MMsINC code: MMs02463707
Type: Tautomer
Formula: C14H20O6
SMILES:   OC1=CC(=O)C(CC1(C(OCC)=O)C)CC(OCC)=O
InChI:   InChI=1/C14H20O6/c1-4-19-12(17)6-9-8-14(3,13(18)20-5-2)11(16)7-10(9)15/h7,9,16H,4-6,8H2,1-3H3/t9-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -1.51981  SlogP: 1.5399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836301  Sterimol/B1: 2.29065  Sterimol/B2: 3.10503  Sterimol/B3: 4.30613
  Sterimol/B4: 6.37605  Sterimol/L: 16.9703 
 
 Surface and Volume Properties
  Accessible surface: 522.845  Positive charged surface: 353.908  Negative charged surface: 168.937  Volume: 265.125
  Hydrophobic surface: 333.374  Hydrophilic surface: 189.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02463705
NCID-ZINC05460252