MMsINC Database Search


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MMsINC code: MMs02282354

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cccc(NC(Oc2cc(C)c(Cl)cc2)=O)c1C

InChI:

InChI=1/C15H13Cl2NO2/c1-9-8-11(6-7-12(9)16)20-15(19)18-14-5-3-4-13(17)10(14)2/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.602 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.18564	SlogP: 5.22114	Reactive groups: 0

Topological Properties
Globularity: 0.0488381	Sterimol/B1: 2.40164	Sterimol/B2: 3.07499	Sterimol/B3: 3.91464
Sterimol/B4: 5.97245	Sterimol/L: 16.6912

Surface and Volume Properties
Accessible surface: 532.958	Positive charged surface: 246.244	Negative charged surface: 286.714	Volume: 274.625
Hydrophobic surface: 486.679	Hydrophilic surface: 46.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.