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PUBCHEM-ZINC05160750

 MMsINC code: MMs03216314
Type: Neutral
Formula: C14H19NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H19NO7/c1-7(17)15-8-2-4-9(5-3-8)21-14-13(20)12(19)11(18)10(6-16)22-14/h2-5,10-14,16,18-20H,6H2,1H3,(H,15,17)/t10-,11-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.306 g/mol  logS: -1.00676  SlogP: -1.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388899  Sterimol/B1: 2.66799  Sterimol/B2: 3.59032  Sterimol/B3: 5.08014
  Sterimol/B4: 5.18959  Sterimol/L: 16.5568 
 
 Surface and Volume Properties
  Accessible surface: 537.096  Positive charged surface: 373.629  Negative charged surface: 163.468  Volume: 275.875
  Hydrophobic surface: 311.862  Hydrophilic surface: 225.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.