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NCID-ZINC03875970

 MMsINC code: MMs02381822
Type: Neutral
Formula: C7H8O7
SMILES:   O1COC(=O)C1(CC(O)=O)CC(O)=O
InChI:   InChI=1/C7H8O7/c8-4(9)1-7(2-5(10)11)6(12)13-3-14-7/h1-3H2,(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=4.64737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.134 g/mol  logS: 0.24879  SlogP: -0.7945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253229  Sterimol/B1: 2.14885  Sterimol/B2: 2.31324  Sterimol/B3: 4.9277
  Sterimol/B4: 6.20973  Sterimol/L: 10.3044 
 
 Surface and Volume Properties
  Accessible surface: 347.966  Positive charged surface: 207.564  Negative charged surface: 140.402  Volume: 157.75
  Hydrophobic surface: 97.2297  Hydrophilic surface: 250.7363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02381823
NCID-ZINC03875970