MMsINC Database Search


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MMsINC code: MMs01001181

Type: Ionized
Formula: C₁₈H₁₅ClNO₃-

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)[O-])cc1C

InChI:

InChI=1/C18H16ClNO3/c1-12-10-13(6-7-16(12)19)23-9-8-20-11-15(18(21)22)14-4-2-3-5-17(14)20/h2-7,10-11H,8-9H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8681 kcal/mol

Physical Properties
Molecular Weight: 328.775 g/mol	logS: -4.53812	SlogP: 3.31202	Reactive groups: 0

Topological Properties
Globularity: 0.078623	Sterimol/B1: 2.66753	Sterimol/B2: 5.15478	Sterimol/B3: 5.4273
Sterimol/B4: 5.50401	Sterimol/L: 16.5006

Surface and Volume Properties
Accessible surface: 568.881	Positive charged surface: 277.766	Negative charged surface: 285.448	Volume: 304.5
Hydrophobic surface: 461.609	Hydrophilic surface: 107.272

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:

MMs01001180
CHEMDIV-ZINC06721555