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NCID-ZINC01596863

 MMsINC code: MMs02250822
Type: Neutral
Formula: C14H19NO6
SMILES:   O(C(=O)c1[nH]c(C)c(C(O)=O)c1CCC(OCC)=O)CC
InChI:   InChI=1/C14H19NO6/c1-4-20-10(16)7-6-9-11(13(17)18)8(3)15-12(9)14(19)21-5-2/h15H,4-7H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.307 g/mol  logS: -1.62508  SlogP: 1.69369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615995  Sterimol/B1: 2.12674  Sterimol/B2: 4.30633  Sterimol/B3: 5.10286
  Sterimol/B4: 7.41001  Sterimol/L: 15.1666 
 
 Surface and Volume Properties
  Accessible surface: 573.349  Positive charged surface: 387.642  Negative charged surface: 185.707  Volume: 275.875
  Hydrophobic surface: 346.181  Hydrophilic surface: 227.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02250823
NCID-ZINC01596863