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NCID-ZINC04410900

 MMsINC code: MMs02385643
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+/m0/s1

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Potential Energy
Epot(MMFF94)=45.2341 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: 0.109348  Sterimol/B1: 3.02313  Sterimol/B2: 3.8403  Sterimol/B3: 3.87832
  Sterimol/B4: 4.21383  Sterimol/L: 12.1454 
 
 Surface and Volume Properties
  Accessible surface: 361.88  Positive charged surface: 204.984  Negative charged surface: 156.897  Volume: 159.5
  Hydrophobic surface: 105.967  Hydrophilic surface: 255.913
 
 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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MMs02385642
NCID-ZINC04410900