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NCID-ZINC04404153

 MMsINC code: MMs02385059
Type: Ionized
Formula: C6H9O7-
SMILES:   OC(C(O)C(O)C=O)C(O)C(=O)[O-]
InChI:   InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.131 g/mol  logS: 0.93078  SlogP: -4.6212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167656  Sterimol/B1: 2.8253  Sterimol/B2: 3.32877  Sterimol/B3: 3.46857
  Sterimol/B4: 3.65063  Sterimol/L: 11.61 
 
 Surface and Volume Properties
  Accessible surface: 340.476  Positive charged surface: 187.001  Negative charged surface: 153.476  Volume: 150.25
  Hydrophobic surface: 73.5533  Hydrophilic surface: 266.9227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs02385058
NCID-ZINC04404153