MMsINC Database Search


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MMsINC code: MMs00260941

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₂

SMILES:

Clc1nc2c(cc(Cl)cc2)c(-c2ccccc2)c1C(OCC)=O

InChI:

InChI=1/C18H13Cl2NO2/c1-2-23-18(22)16-15(11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)21-17(16)20/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.843 kcal/mol

Physical Properties
Molecular Weight: 346.213 g/mol	logS: -6.88858	SlogP: 5.3853	Reactive groups: 0

Topological Properties
Globularity: 0.0958938	Sterimol/B1: 2.21343	Sterimol/B2: 4.74053	Sterimol/B3: 4.81468
Sterimol/B4: 7.36527	Sterimol/L: 14.5719

Surface and Volume Properties
Accessible surface: 549.132	Positive charged surface: 248.115	Negative charged surface: 296.285	Volume: 305.125
Hydrophobic surface: 470.812	Hydrophilic surface: 78.32

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.