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MMsINC code: MMs03068338

Type: Ionized
Formula: C₁₉H₁₇ClNO₄-

SMILES:

Clc1c2c([nH]c(-c3cc(OC)c(OC)cc3)c2CC(=O)[O-])c(cc1)C

InChI:

InChI=1/C19H18ClNO4/c1-10-4-6-13(20)17-12(9-16(22)23)19(21-18(10)17)11-5-7-14(24-2)15(8-11)25-3/h4-8,21H,9H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7048 kcal/mol

Physical Properties
Molecular Weight: 358.801 g/mol	logS: -5.3568	SlogP: 3.10629	Reactive groups: 0

Topological Properties
Globularity: 0.0887453	Sterimol/B1: 2.06894	Sterimol/B2: 3.16782	Sterimol/B3: 4.50086
Sterimol/B4: 8.71153	Sterimol/L: 15.7716

Surface and Volume Properties
Accessible surface: 576.933	Positive charged surface: 344.656	Negative charged surface: 228.253	Volume: 328.25
Hydrophobic surface: 486.574	Hydrophilic surface: 90.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03068337
PUBCHEM-ZINC03746260