MMsINC Database Search


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MMsINC code: MMs01318342

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(Oc3ccccc3)ccc2)c(cc1)C

InChI:

InChI=1/C22H18ClNO4/c1-15-10-11-17(23)13-20(15)24-21(25)14-27-22(26)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/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)=109.676 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.44051	SlogP: 5.23622	Reactive groups: 0

Topological Properties
Globularity: 0.0423146	Sterimol/B1: 2.31793	Sterimol/B2: 2.41642	Sterimol/B3: 5.16813
Sterimol/B4: 7.38653	Sterimol/L: 20.667

Surface and Volume Properties
Accessible surface: 685.264	Positive charged surface: 353.296	Negative charged surface: 331.968	Volume: 364.125
Hydrophobic surface: 611.61	Hydrophilic surface: 73.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.