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LOPAC-ZINC03872447

 MMsINC code: MMs02125958
Type: Neutral
Formula: C8H10O5
SMILES:   O1C2CCC1C(C(O)=O)C2C(O)=O
InChI:   InChI=1/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+

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Potential Energy
Epot(MMFF94)=19.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.163 g/mol  logS: 0.06096  SlogP: -0.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193612  Sterimol/B1: 2.64549  Sterimol/B2: 2.8437  Sterimol/B3: 3.53483
  Sterimol/B4: 4.35872  Sterimol/L: 9.30304 
 
 Surface and Volume Properties
  Accessible surface: 339.067  Positive charged surface: 220.777  Negative charged surface: 118.29  Volume: 157.25
  Hydrophobic surface: 157.674  Hydrophilic surface: 181.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02125959
LOPAC-ZINC03872447