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INDOFINE-ZINC04349879

 MMsINC code: MMs02092130
Type: Ionized
Formula: C9H10O7-2
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)/p-2/t6-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=96.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.172 g/mol  logS: -0.48902  SlogP: -3.6445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333424  Sterimol/B1: 3.49157  Sterimol/B2: 3.82077  Sterimol/B3: 4.03321
  Sterimol/B4: 4.73891  Sterimol/L: 9.62037 
 
 Surface and Volume Properties
  Accessible surface: 367.457  Positive charged surface: 179.734  Negative charged surface: 187.723  Volume: 183.875
  Hydrophobic surface: 155.374  Hydrophilic surface: 212.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02092129
INDOFINE-ZINC04349879