MMsINC Database Search


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MMsINC code: MMs00915958

Type: Ionized
Formula: C₂₀H₁₇ClNO₃-

SMILES:

Clc1ccccc1-n1c(ccc1CCC(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C20H18ClNO3/c1-25-16-10-6-14(7-11-16)18-12-8-15(9-13-20(23)24)22(18)19-5-3-2-4-17(19)21/h2-8,10-12H,9,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3592 kcal/mol

Physical Properties
Molecular Weight: 354.813 g/mol	logS: -5.05198	SlogP: 3.48877	Reactive groups: 0

Topological Properties
Globularity: 0.10878	Sterimol/B1: 3.35767	Sterimol/B2: 4.80482	Sterimol/B3: 5.53125
Sterimol/B4: 5.75443	Sterimol/L: 16.6161

Surface and Volume Properties
Accessible surface: 584.547	Positive charged surface: 332.986	Negative charged surface: 251.561	Volume: 334.5
Hydrophobic surface: 478.355	Hydrophilic surface: 106.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00915957
CHEMDIV-ZINC03662678