MMsINC Database Search


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MMsINC code: MMs01367212

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H13Cl2NO2/c1-11-9-13(12-5-2-3-8-17(12)21-11)18(22)23-10-14-15(19)6-4-7-16(14)20/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5576 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -5.90502	SlogP: 5.47342	Reactive groups: 0

Topological Properties
Globularity: 0.0623261	Sterimol/B1: 1.99044	Sterimol/B2: 4.63761	Sterimol/B3: 4.82463
Sterimol/B4: 8.52053	Sterimol/L: 16.1502

Surface and Volume Properties
Accessible surface: 568.084	Positive charged surface: 261.469	Negative charged surface: 301.572	Volume: 306
Hydrophobic surface: 523.41	Hydrophilic surface: 44.674

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.