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MMsINC code: MMs01713636

Type: Ionized
Formula: C₁₉H₁₈NO₇-

SMILES:

O1CCCOc2cc(NC(=O)c3ccc(OC)cc3OC)c(cc12)C(=O)[O-]

InChI:

InChI=1/C19H19NO7/c1-24-11-4-5-12(15(8-11)25-2)18(21)20-14-10-17-16(9-13(14)19(22)23)26-6-3-7-27-17/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1432 kcal/mol

Physical Properties
Molecular Weight: 372.353 g/mol	logS: -4.13685	SlogP: 1.4809	Reactive groups: 0

Topological Properties
Globularity: 0.044741	Sterimol/B1: 3.00814	Sterimol/B2: 4.00357	Sterimol/B3: 4.10968
Sterimol/B4: 7.11246	Sterimol/L: 18.3066

Surface and Volume Properties
Accessible surface: 624.902	Positive charged surface: 439.263	Negative charged surface: 185.639	Volume: 331.875
Hydrophobic surface: 483.884	Hydrophilic surface: 141.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs01713635
ENAMINE-ZINC06936838