MMsINC Database Search


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MMsINC code: MMs00226300

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H16Cl2N2O3/c1-26-19(25)17(8-11-10-22-16-5-3-2-4-13(11)16)23-18(24)14-7-6-12(20)9-15(14)21/h2-7,9-10,17,22H,8H2,1H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6528 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.52703	SlogP: 3.98877	Reactive groups: 0

Topological Properties
Globularity: 0.166605	Sterimol/B1: 2.97069	Sterimol/B2: 3.92007	Sterimol/B3: 5.45949
Sterimol/B4: 7.95127	Sterimol/L: 15.2111

Surface and Volume Properties
Accessible surface: 599.923	Positive charged surface: 307.479	Negative charged surface: 289.9	Volume: 341.5
Hydrophobic surface: 503.35	Hydrophilic surface: 96.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.