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NCID-ZINC05822312

 MMsINC code: MMs02502258
Type: Neutral
Formula: C7H10O6
SMILES:   O1C(C(O)=O)C(OC1(C)C)C(O)=O
InChI:   InChI=1/C7H10O6/c1-7(2)12-3(5(8)9)4(13-7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=26.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: -0.72672  SlogP: -0.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193865  Sterimol/B1: 2.16602  Sterimol/B2: 3.79139  Sterimol/B3: 4.47792
  Sterimol/B4: 5.14383  Sterimol/L: 9.63955 
 
 Surface and Volume Properties
  Accessible surface: 361.12  Positive charged surface: 221.599  Negative charged surface: 139.521  Volume: 158
  Hydrophobic surface: 123.994  Hydrophilic surface: 237.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02502259
NCID-ZINC05822312