MMsINC Database Search


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MMsINC code: MMs00873642

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1ccccc1NC(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O

InChI:

InChI=1/C19H17ClN2O4/c1-26-10-4-9-22-18(24)13-8-7-12(11-14(13)19(22)25)17(23)21-16-6-3-2-5-15(16)20/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3267 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.98342	SlogP: 3.2248	Reactive groups: 0

Topological Properties
Globularity: 0.017836	Sterimol/B1: 2.4072	Sterimol/B2: 3.44954	Sterimol/B3: 4.26287
Sterimol/B4: 5.60331	Sterimol/L: 21.0452

Surface and Volume Properties
Accessible surface: 631.178	Positive charged surface: 366.462	Negative charged surface: 264.717	Volume: 335.125
Hydrophobic surface: 510.466	Hydrophilic surface: 120.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.