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PUBCHEM-ZINC04095903

 MMsINC code: MMs03089612
Type: Neutral
Formula: C7H8O5
SMILES:   OC1C(O)C=C(CC1=O)C(O)=O
InChI:   InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.05882  SlogP: -1.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146842  Sterimol/B1: 2.79466  Sterimol/B2: 2.96059  Sterimol/B3: 3.36405
  Sterimol/B4: 5.35543  Sterimol/L: 9.82691 
 
 Surface and Volume Properties
  Accessible surface: 332.976  Positive charged surface: 203.098  Negative charged surface: 129.878  Volume: 141.875
  Hydrophobic surface: 90.6681  Hydrophilic surface: 242.3079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03089613
PUBCHEM-ZINC04095903