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PUBCHEM-ZINC02001063

 MMsINC code: MMs02843359
Type: Neutral
Formula: C10H8O5
SMILES:   O1C2C(C=CC(=O)C2)C(=O)C=C1C(O)=O
InChI:   InChI=1/C10H8O5/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-2,4,6,8H,3H2,(H,13,14)/t6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=28.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.169 g/mol  logS: -1.28321  SlogP: 0.068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546957  Sterimol/B1: 2.71348  Sterimol/B2: 3.03579  Sterimol/B3: 3.35347
  Sterimol/B4: 5.31813  Sterimol/L: 11.9236 
 
 Surface and Volume Properties
  Accessible surface: 376.713  Positive charged surface: 197.976  Negative charged surface: 178.737  Volume: 174.125
  Hydrophobic surface: 164.626  Hydrophilic surface: 212.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02843360
PUBCHEM-ZINC02001063