MMsINC Database Search


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MMsINC code: MMs00725415

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccccc1COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H18ClNO4/c1-27-17-12-10-15(11-13-17)21(25)24-20-9-5-3-7-18(20)22(26)28-14-16-6-2-4-8-19(16)23/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.736 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.28917	SlogP: 5.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0128897	Sterimol/B1: 2.53463	Sterimol/B2: 2.76195	Sterimol/B3: 3.20481
Sterimol/B4: 10.6762	Sterimol/L: 18.1921

Surface and Volume Properties
Accessible surface: 665.42	Positive charged surface: 360.92	Negative charged surface: 304.499	Volume: 362.5
Hydrophobic surface: 595.67	Hydrophilic surface: 69.75

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.