MMsINC Database Search


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MMsINC code: MMs01677462

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)C(NC(=O)c1occc1)Cc1ccccc1

InChI:

InChI=1/C20H17ClN2O3/c21-15-9-4-5-10-16(15)22-19(24)17(13-14-7-2-1-3-8-14)23-20(25)18-11-6-12-26-18/h1-12,17H,13H2,(H,22,24)(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6855 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -5.84267	SlogP: 3.91277	Reactive groups: 0

Topological Properties
Globularity: 0.0570541	Sterimol/B1: 2.96289	Sterimol/B2: 3.08304	Sterimol/B3: 4.10448
Sterimol/B4: 9.30522	Sterimol/L: 16.1918

Surface and Volume Properties
Accessible surface: 601.516	Positive charged surface: 299.632	Negative charged surface: 301.884	Volume: 337.625
Hydrophobic surface: 541.675	Hydrophilic surface: 59.841

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.