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NCID-ZINC05822293

 MMsINC code: MMs02502245
Type: Neutral
Formula: C11H14O7
SMILES:   O1CC(O)C2OC(=O)C1(O)C2(OC(=O)C)CC=C
InChI:   InChI=1/C11H14O7/c1-3-4-10(18-6(2)12)8-7(13)5-16-11(10,15)9(14)17-8/h3,7-8,13,15H,1,4-5H2,2H3/t7-,8-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=115.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.226 g/mol  logS: -1.19704  SlogP: -1.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1955  Sterimol/B1: 2.87224  Sterimol/B2: 3.74477  Sterimol/B3: 4.21777
  Sterimol/B4: 6.14585  Sterimol/L: 11.1602 
 
 Surface and Volume Properties
  Accessible surface: 421.727  Positive charged surface: 251.359  Negative charged surface: 170.368  Volume: 215.5
  Hydrophobic surface: 208.088  Hydrophilic surface: 213.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.