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MMsINC code: MMs03077012

Type: Ionized
Formula: C₁₉H₁₃ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(cc2)C=O)c(CC(=O)[O-])c1C

InChI:

InChI=1/C19H14ClNO4/c1-11-15(9-18(23)24)16-8-12(10-22)2-7-17(16)21(11)19(25)13-3-5-14(20)6-4-13/h2-8,10H,9H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7615 kcal/mol

Physical Properties
Molecular Weight: 354.769 g/mol	logS: -5.06911	SlogP: 2.39649	Reactive groups: 1

Topological Properties
Globularity: 0.0795911	Sterimol/B1: 2.96458	Sterimol/B2: 3.78643	Sterimol/B3: 4.52426
Sterimol/B4: 6.79983	Sterimol/L: 16.513

Surface and Volume Properties
Accessible surface: 558.457	Positive charged surface: 247.015	Negative charged surface: 307.165	Volume: 313.625
Hydrophobic surface: 389.012	Hydrophilic surface: 169.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03077011
PUBCHEM-ZINC03814490