MMsINC Database Search


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MMsINC code: MMs01565807

Type: Ionized
Formula: C₁₉H₁₉ClNO₃+

SMILES:

Clc1ccccc1C=1C(=O)c2c(OC=1C)c(C[NH+](C)C)c(O)cc2

InChI:

InChI=1/C19H18ClNO3/c1-11-17(12-6-4-5-7-15(12)20)18(23)13-8-9-16(22)14(10-21(2)3)19(13)24-11/h4-9,22H,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5387 kcal/mol

Physical Properties
Molecular Weight: 344.818 g/mol	logS: -4.78484	SlogP: 2.9628	Reactive groups: 1

Topological Properties
Globularity: 0.0762276	Sterimol/B1: 2.10136	Sterimol/B2: 4.0926	Sterimol/B3: 4.404
Sterimol/B4: 7.74778	Sterimol/L: 16.6237

Surface and Volume Properties
Accessible surface: 582.955	Positive charged surface: 377.657	Negative charged surface: 205.298	Volume: 326.25
Hydrophobic surface: 474.933	Hydrophilic surface: 108.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01565806
ENAMINE-ZINC04930245