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NCID-ZINC04429952

 MMsINC code: MMs02387896
Type: Ionized
Formula: C7H11O7-
SMILES:   O1CC(O)C(O)C([O-])C1(O)C(OC)=O
InChI:   InChI=1/C7H11O7/c1-13-6(11)7(12)5(10)4(9)3(8)2-14-7/h3-5,8-9,12H,2H2,1H3/q-1/t3-,4-,5-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.158 g/mol  logS: 0.39249  SlogP: -2.6009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178159  Sterimol/B1: 2.97774  Sterimol/B2: 3.289  Sterimol/B3: 3.98379
  Sterimol/B4: 4.87239  Sterimol/L: 10.9692 
 
 Surface and Volume Properties
  Accessible surface: 362.802  Positive charged surface: 240.499  Negative charged surface: 122.303  Volume: 166.625
  Hydrophobic surface: 190.402  Hydrophilic surface: 172.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02387895
NCID-ZINC04429952