MMsINC Database Search


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MMsINC code: MMs00663123

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(C)c(OC(C(=O)NCCc2cc(Cl)ccc2)C)cc1

InChI:

InChI=1/C18H19Cl2NO2/c1-12-10-16(20)6-7-17(12)23-13(2)18(22)21-9-8-14-4-3-5-15(19)11-14/h3-7,10-11,13H,8-9H2,1-2H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7651 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.39346	SlogP: 4.42799	Reactive groups: 0

Topological Properties
Globularity: 0.0601555	Sterimol/B1: 2.23771	Sterimol/B2: 3.21202	Sterimol/B3: 5.50921
Sterimol/B4: 6.29818	Sterimol/L: 19.5397

Surface and Volume Properties
Accessible surface: 628.993	Positive charged surface: 306.74	Negative charged surface: 322.253	Volume: 328.125
Hydrophobic surface: 566.246	Hydrophilic surface: 62.747

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.