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MMsINC code: MMs02250832

Type: Ionized
Formula: C₁₉H₂₀NO₆-

SMILES:

O(C(=O)c1c(CCC(=O)[O-])c([nH]c1C)C(OCC)=O)Cc1ccccc1

InChI:

InChI=1/C19H21NO6/c1-3-25-19(24)17-14(9-10-15(21)22)16(12(2)20-17)18(23)26-11-13-7-5-4-6-8-13/h4-8,20H,3,9-11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4052 kcal/mol

Physical Properties
Molecular Weight: 358.37 g/mol	logS: -3.32622	SlogP: 1.80569	Reactive groups: 0

Topological Properties
Globularity: 0.118273	Sterimol/B1: 3.42044	Sterimol/B2: 4.46623	Sterimol/B3: 4.86853
Sterimol/B4: 7.56334	Sterimol/L: 16.888

Surface and Volume Properties
Accessible surface: 623.982	Positive charged surface: 376.802	Negative charged surface: 247.18	Volume: 338.875
Hydrophobic surface: 427.687	Hydrophilic surface: 196.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02250831
NCID-ZINC01596871