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MMsINC code: MMs00560829

Type: Ionized
Formula: C₁₈H₁₆Cl₂NO₅-

SMILES:

Clc1cc(ccc1Cl)C(=O)NC(CC(=O)[O-])c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H17Cl2NO5/c1-25-15-6-4-10(8-16(15)26-2)14(9-17(22)23)21-18(24)11-3-5-12(19)13(20)7-11/h3-8,14H,9H2,1-2H3,(H,21,24)(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3661 kcal/mol

Physical Properties
Molecular Weight: 397.234 g/mol	logS: -5.00646	SlogP: 2.7172	Reactive groups: 0

Topological Properties
Globularity: 0.236267	Sterimol/B1: 3.34901	Sterimol/B2: 4.13635	Sterimol/B3: 6.78882
Sterimol/B4: 7.08201	Sterimol/L: 16.5496

Surface and Volume Properties
Accessible surface: 641.395	Positive charged surface: 335.359	Negative charged surface: 306.036	Volume: 343.5
Hydrophobic surface: 505.891	Hydrophilic surface: 135.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00560828
CHEMBLOCK-ZINC04601162