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CHEMSTAR-ZINC05382415

 MMsINC code: MMs01120165
Type: Neutral
Formula: C9H10O7
SMILES:   O1C(O)(CCC(O)=O)/C(/CC1=O)=C\C(O)=O
InChI:   InChI=1/C9H10O7/c10-6(11)1-2-9(15)5(3-7(12)13)4-8(14)16-9/h3,15H,1-2,4H2,(H,10,11)(H,12,13)/b5-3+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.18415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.172 g/mol  logS: -0.47367  SlogP: -0.5023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110759  Sterimol/B1: 2.52241  Sterimol/B2: 3.91732  Sterimol/B3: 4.28587
  Sterimol/B4: 5.60402  Sterimol/L: 12.8496 
 
 Surface and Volume Properties
  Accessible surface: 415.86  Positive charged surface: 244.718  Negative charged surface: 171.143  Volume: 187.25
  Hydrophobic surface: 118.18  Hydrophilic surface: 297.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01120166
CHEMSTAR-ZINC05382415