MMsINC Database Search


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MMsINC code: MMs03920900

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1c(cccc1OC)\C=C\C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H18ClNO3/c1-22-15-9-6-13(7-10-15)12-20-17(21)11-8-14-4-3-5-16(23-2)18(14)19/h3-11H,12H2,1-2H3,(H,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7155 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.63978	SlogP: 3.9532	Reactive groups: 0

Topological Properties
Globularity: 0.027858	Sterimol/B1: 2.66634	Sterimol/B2: 2.97385	Sterimol/B3: 4.52784
Sterimol/B4: 6.30958	Sterimol/L: 20.7984

Surface and Volume Properties
Accessible surface: 615.97	Positive charged surface: 378.354	Negative charged surface: 237.616	Volume: 312.875
Hydrophobic surface: 544.471	Hydrophilic surface: 71.499

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.