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NCID-ZINC05081582

 MMsINC code: MMs02437741
Type: Neutral
Formula: C10H13NO6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(O)=CC1=O
InChI:   InChI=1/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8+,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=95.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.215 g/mol  logS: 0.17698  SlogP: -1.7768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206691  Sterimol/B1: 3.18573  Sterimol/B2: 4.08503  Sterimol/B3: 4.30969
  Sterimol/B4: 4.37082  Sterimol/L: 11.5471 
 
 Surface and Volume Properties
  Accessible surface: 417.124  Positive charged surface: 268.648  Negative charged surface: 148.477  Volume: 202.125
  Hydrophobic surface: 180.15  Hydrophilic surface: 236.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.