MMsINC Database Search


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MMsINC code: MMs01467743

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C22H18ClNO4/c23-20-4-2-1-3-18(20)13-24-21(26)14-28-22(27)17-7-5-15(6-8-17)16-9-11-19(25)12-10-16/h1-12,25H,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0259 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.5058	SlogP: 4.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0172094	Sterimol/B1: 2.40413	Sterimol/B2: 4.00896	Sterimol/B3: 4.87483
Sterimol/B4: 5.87193	Sterimol/L: 23.3428

Surface and Volume Properties
Accessible surface: 681.935	Positive charged surface: 343.855	Negative charged surface: 326.762	Volume: 364.125
Hydrophobic surface: 539.417	Hydrophilic surface: 142.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.