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MMsINC code: MMs02196670

Type: Tautomer
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1ccc(cc1NC(=O)CC(=O)c1ccccc1)C(OC(C)C)=O

InChI:

InChI=1/C19H18ClNO4/c1-12(2)25-19(24)14-8-9-15(20)16(10-14)21-18(23)11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3076 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -5.33858	SlogP: 4.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0249678	Sterimol/B1: 2.50757	Sterimol/B2: 3.17	Sterimol/B3: 4.57369
Sterimol/B4: 8.17835	Sterimol/L: 19.1918

Surface and Volume Properties
Accessible surface: 638.143	Positive charged surface: 347.345	Negative charged surface: 290.798	Volume: 333.375
Hydrophobic surface: 499.468	Hydrophilic surface: 138.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02196669
NANOSIN-ZINC01510630