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ALFAAESAR-ZINC05225545

 MMsINC code: MMs00025478
Type: Neutral
Formula: C14H14ClNO7
SMILES:   Clc1cc2[nH]cc(OC3OC(C(O)=O)C(O)C(O)C3O)c2cc1
InChI:   InChI=1/C14H14ClNO7/c15-5-1-2-6-7(3-5)16-4-8(6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,16-19H,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.719 g/mol  logS: -2.01988  SlogP: 0.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566282  Sterimol/B1: 2.49101  Sterimol/B2: 3.68951  Sterimol/B3: 3.88928
  Sterimol/B4: 6.04232  Sterimol/L: 16.0713 
 
 Surface and Volume Properties
  Accessible surface: 535.115  Positive charged surface: 283.184  Negative charged surface: 245.546  Volume: 276.125
  Hydrophobic surface: 278.331  Hydrophilic surface: 256.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00025479
ALFAAESAR-ZINC05225545