MMsINC Database Search


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MMsINC code: MMs02896041

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC(OC(C)(C)c2ccccc2)=O)ccc1Cl

InChI:

InChI=1/C16H15Cl2NO2/c1-16(2,11-6-4-3-5-7-11)21-15(20)19-12-8-9-13(17)14(18)10-12/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5822 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.55469	SlogP: 5.7887	Reactive groups: 0

Topological Properties
Globularity: 0.0466448	Sterimol/B1: 2.55479	Sterimol/B2: 2.92594	Sterimol/B3: 4.28607
Sterimol/B4: 6.2246	Sterimol/L: 17.3735

Surface and Volume Properties
Accessible surface: 544.943	Positive charged surface: 254.317	Negative charged surface: 290.627	Volume: 291.25
Hydrophobic surface: 473.741	Hydrophilic surface: 71.202

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.