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NCID-ZINC04721248

 MMsINC code: MMs02396991
Type: Ionized
Formula: C7H11O7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OC
InChI:   InChI=1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=67.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.158 g/mol  logS: 0.44594  SlogP: -3.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146314  Sterimol/B1: 3.01356  Sterimol/B2: 3.19188  Sterimol/B3: 4.87649
  Sterimol/B4: 4.88047  Sterimol/L: 9.97442 
 
 Surface and Volume Properties
  Accessible surface: 365.594  Positive charged surface: 241.15  Negative charged surface: 124.444  Volume: 166.75
  Hydrophobic surface: 157.423  Hydrophilic surface: 208.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02396990
NCID-ZINC04721248