MMsINC Database Search


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MMsINC code: MMs00892676

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1cc2OC(=O)N(c2cc1)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C17H15ClN2O4/c1-2-23-14-6-4-3-5-12(14)19-16(21)10-20-13-8-7-11(18)9-15(13)24-17(20)22/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5995 kcal/mol

Physical Properties
Molecular Weight: 346.77 g/mol	logS: -5.16468	SlogP: 3.6962	Reactive groups: 0

Topological Properties
Globularity: 0.0985766	Sterimol/B1: 2.11317	Sterimol/B2: 4.23625	Sterimol/B3: 4.92483
Sterimol/B4: 8.28806	Sterimol/L: 16.3933

Surface and Volume Properties
Accessible surface: 583.807	Positive charged surface: 319.596	Negative charged surface: 264.211	Volume: 304.25
Hydrophobic surface: 453.791	Hydrophilic surface: 130.016

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

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Ions/Tautomers related molecules: no related molecules available.