MMsINC Database Search


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MMsINC code: MMs01613075

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)CCNC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22ClNO4/c1-24-17-12-15(13-18(25-2)20(17)26-3)6-9-19(23)22-11-10-14-4-7-16(21)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7048 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -4.75163	SlogP: 3.73787	Reactive groups: 0

Topological Properties
Globularity: 0.0275832	Sterimol/B1: 2.07732	Sterimol/B2: 3.41155	Sterimol/B3: 3.93415
Sterimol/B4: 9.2716	Sterimol/L: 21.9132

Surface and Volume Properties
Accessible surface: 690.127	Positive charged surface: 455.037	Negative charged surface: 235.09	Volume: 356.75
Hydrophobic surface: 616.95	Hydrophilic surface: 73.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.