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NCID-ZINC04410901

 MMsINC code: MMs02385645
Type: Ionized
Formula: C7H9O7-
SMILES:   O1C(C([O-])C(O)CO)C(=O)C(O)C1=O
InChI:   InChI=1/C7H9O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-3,5-6,8-9,12H,1H2/q-1/t2-,3+,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.142 g/mol  logS: 0.25974  SlogP: -3.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150675  Sterimol/B1: 3.0994  Sterimol/B2: 3.58169  Sterimol/B3: 3.63164
  Sterimol/B4: 4.48337  Sterimol/L: 11.2015 
 
 Surface and Volume Properties
  Accessible surface: 349.157  Positive charged surface: 182.547  Negative charged surface: 166.61  Volume: 158.25
  Hydrophobic surface: 117.057  Hydrophilic surface: 232.1
 
 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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MMs02385644
NCID-ZINC04410901