MMsINC Database Search


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MMsINC code: MMs01001189

Type: Ionized
Formula: C₁₉H₁₇ClNO₃-

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C(=O)[O-])cc1C

InChI:

InChI=1/C19H18ClNO3/c1-13-11-14(7-8-17(13)20)24-10-4-9-21-12-16(19(22)23)15-5-2-3-6-18(15)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.787 kcal/mol

Physical Properties
Molecular Weight: 342.802 g/mol	logS: -4.73989	SlogP: 3.70212	Reactive groups: 0

Topological Properties
Globularity: 0.0696591	Sterimol/B1: 2.37192	Sterimol/B2: 4.30098	Sterimol/B3: 5.71474
Sterimol/B4: 6.02666	Sterimol/L: 18.451

Surface and Volume Properties
Accessible surface: 602.343	Positive charged surface: 305.122	Negative charged surface: 292.067	Volume: 323.75
Hydrophobic surface: 494.838	Hydrophilic surface: 107.505

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

search links for this molecule:

Parent related molecule:

MMs01001188
CHEMDIV-ZINC06721559