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MMsINC code: MMs02847891

Type: Ionized
Formula: C₁₉H₁₅ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)c1n2c(c(CC(=O)[O-])c1C)C(OC)=CC=C2

InChI:

InChI=1/C19H16ClNO4/c1-11-14(10-16(22)23)18-15(25-2)4-3-9-21(18)17(11)19(24)12-5-7-13(20)8-6-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5348 kcal/mol

Physical Properties
Molecular Weight: 356.785 g/mol	logS: -4.27404	SlogP: 2.44489	Reactive groups: 0

Topological Properties
Globularity: 0.103105	Sterimol/B1: 2.18215	Sterimol/B2: 3.45104	Sterimol/B3: 5.50962
Sterimol/B4: 7.29313	Sterimol/L: 15.9807

Surface and Volume Properties
Accessible surface: 564.745	Positive charged surface: 276.073	Negative charged surface: 288.673	Volume: 322.375
Hydrophobic surface: 461.759	Hydrophilic surface: 102.986

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:

MMs02847890
PUBCHEM-ZINC02008707