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INDOFINE-ZINC04349869

 MMsINC code: MMs02092123
Type: Neutral
Formula: C9H12O7
SMILES:   O1CCCC(=O)CC(O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C9H12O7/c10-5-2-1-3-16-6(7(11)12)9(15,4-5)8(13)14/h6,15H,1-4H2,(H,11,12)(H,13,14)/t6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=96.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.188 g/mol  logS: 0.03188  SlogP: -0.9751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419572  Sterimol/B1: 3.19397  Sterimol/B2: 3.59052  Sterimol/B3: 3.86407
  Sterimol/B4: 5.42169  Sterimol/L: 9.35788 
 
 Surface and Volume Properties
  Accessible surface: 375.837  Positive charged surface: 240.44  Negative charged surface: 135.398  Volume: 185.75
  Hydrophobic surface: 153.616  Hydrophilic surface: 222.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02092124
INDOFINE-ZINC04349869