MMsINC Database Search


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MMsINC code: MMs00607065

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1cc(-n2c3c(cc(OCC)cc3)c(C(=O)C)c2C)ccc1

InChI:

InChI=1/C19H18ClNO2/c1-4-23-16-8-9-18-17(11-16)19(13(3)22)12(2)21(18)15-7-5-6-14(20)10-15/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8215 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.13019	SlogP: 5.19362	Reactive groups: 0

Topological Properties
Globularity: 0.0567737	Sterimol/B1: 3.33881	Sterimol/B2: 4.11033	Sterimol/B3: 4.46786
Sterimol/B4: 8.07691	Sterimol/L: 15.0492

Surface and Volume Properties
Accessible surface: 571.456	Positive charged surface: 302.87	Negative charged surface: 263.05	Volume: 315.125
Hydrophobic surface: 503.016	Hydrophilic surface: 68.44

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.