MMsINC Database Search


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MMsINC code: MMs01347107

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccccc1OCCOc1ccccc1

InChI:

InChI=1/C22H20ClNO3/c23-18-12-10-17(11-13-18)16-24-22(25)20-8-4-5-9-21(20)27-15-14-26-19-6-2-1-3-7-19/h1-13H,14-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7258 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -5.9283	SlogP: 4.9942	Reactive groups: 0

Topological Properties
Globularity: 0.0572329	Sterimol/B1: 2.32272	Sterimol/B2: 3.61197	Sterimol/B3: 3.88211
Sterimol/B4: 10.2768	Sterimol/L: 19.2167

Surface and Volume Properties
Accessible surface: 691.499	Positive charged surface: 379.23	Negative charged surface: 312.268	Volume: 364.5
Hydrophobic surface: 647.561	Hydrophilic surface: 43.938

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.