MMsINC Database Search


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MMsINC code: MMs00832231

Type: Ionized
Formula: C₂₀H₁₇ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H18ClNO2/c1-14-2-8-17(9-3-14)22-18(11-13-20(23)24)10-12-19(22)15-4-6-16(21)7-5-15/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0623 kcal/mol

Physical Properties
Molecular Weight: 338.814 g/mol	logS: -5.47552	SlogP: 3.78859	Reactive groups: 0

Topological Properties
Globularity: 0.145524	Sterimol/B1: 1.969	Sterimol/B2: 3.63893	Sterimol/B3: 3.65458
Sterimol/B4: 10.2582	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 578.413	Positive charged surface: 291.736	Negative charged surface: 286.677	Volume: 324.875
Hydrophobic surface: 478.67	Hydrophilic surface: 99.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00832230
CHEMDIV-ZINC00094785