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MMsINC code: MMs01760634

Type: Ionized
Formula: C₁₉H₁₄NO₆-

SMILES:

O1c2c(ccc(OCC(=O)Nc3cc(ccc3)C(=O)[O-])c2)C(=CC1=O)C

InChI:

InChI=1/C19H15NO6/c1-11-7-18(22)26-16-9-14(5-6-15(11)16)25-10-17(21)20-13-4-2-3-12(8-13)19(23)24/h2-9H,10H2,1H3,(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3992 kcal/mol

Physical Properties
Molecular Weight: 352.322 g/mol	logS: -5.37806	SlogP: 1.3899	Reactive groups: 0

Topological Properties
Globularity: 0.00298597	Sterimol/B1: 2.377	Sterimol/B2: 2.39386	Sterimol/B3: 2.53286
Sterimol/B4: 6.57017	Sterimol/L: 19.5898

Surface and Volume Properties
Accessible surface: 605.818	Positive charged surface: 306.48	Negative charged surface: 299.338	Volume: 317.125
Hydrophobic surface: 390.256	Hydrophilic surface: 215.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01760633
IBS-ZINC01061009