MMsINC Database Search


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MMsINC code: MMs01467739

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C22H18ClNO4/c23-19-9-1-15(2-10-19)13-24-21(26)14-28-22(27)18-5-3-16(4-6-18)17-7-11-20(25)12-8-17/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)=92.8462 kcal/mol

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

Topological Properties
Globularity: 0.0159937	Sterimol/B1: 2.44207	Sterimol/B2: 3.77459	Sterimol/B3: 4.82034
Sterimol/B4: 5.104	Sterimol/L: 24.5269

Surface and Volume Properties
Accessible surface: 689.876	Positive charged surface: 343.659	Negative charged surface: 335.032	Volume: 361.25
Hydrophobic surface: 543.533	Hydrophilic surface: 146.343

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.