MMsINC Database Search


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MMsINC code: MMs02125382

Type: Ionized
Formula: C₁₉H₁₇ClNO₃-

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(OC)cc2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C19H18ClNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6557 kcal/mol

Physical Properties
Molecular Weight: 342.802 g/mol	logS: -4.72607	SlogP: 3.21879	Reactive groups: 0

Topological Properties
Globularity: 0.0992771	Sterimol/B1: 3.37752	Sterimol/B2: 4.10471	Sterimol/B3: 4.43481
Sterimol/B4: 7.14103	Sterimol/L: 15.8621

Surface and Volume Properties
Accessible surface: 569.874	Positive charged surface: 302.159	Negative charged surface: 263.801	Volume: 320.5
Hydrophobic surface: 469.415	Hydrophilic surface: 100.459

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:

MMs02125381
LOPAC-ZINC00156826