MMsINC Database Search


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MMsINC code: MMs00216991

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H19Cl2NO2/c1-4-11(2)12-5-7-14(8-6-12)21-18(22)13-9-15(19)17(23-3)16(20)10-13/h5-11H,4H2,1-3H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3047 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -6.89341	SlogP: 5.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0294317	Sterimol/B1: 2.4804	Sterimol/B2: 4.44615	Sterimol/B3: 4.61278
Sterimol/B4: 4.95446	Sterimol/L: 19.3883

Surface and Volume Properties
Accessible surface: 599.832	Positive charged surface: 325.168	Negative charged surface: 274.664	Volume: 324.625
Hydrophobic surface: 512.241	Hydrophilic surface: 87.591

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.