MMsINC Database Search


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MMsINC code: MMs00629231

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC(=O)C(Oc2cc(Cl)ccc2)C)ccc1C

InChI:

InChI=1/C16H15Cl2NO2/c1-10-6-7-13(9-15(10)18)19-16(20)11(2)21-14-5-3-4-12(17)8-14/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2573 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.38795	SlogP: 4.70782	Reactive groups: 0

Topological Properties
Globularity: 0.0317359	Sterimol/B1: 3.05108	Sterimol/B2: 3.69198	Sterimol/B3: 3.83642
Sterimol/B4: 5.14002	Sterimol/L: 17.2694

Surface and Volume Properties
Accessible surface: 565.069	Positive charged surface: 257.897	Negative charged surface: 307.172	Volume: 288.625
Hydrophobic surface: 501.104	Hydrophilic surface: 63.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.