MMsINC Database Search


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MMsINC code: MMs01987845

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(C)c(NC(=O)CCCOc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C17H17Cl2NO2/c1-12-11-14(19)6-9-16(12)20-17(21)3-2-10-22-15-7-4-13(18)5-8-15/h4-9,11H,2-3,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.675 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.14443	SlogP: 5.09952	Reactive groups: 0

Topological Properties
Globularity: 0.0117775	Sterimol/B1: 2.02516	Sterimol/B2: 2.29146	Sterimol/B3: 3.04735
Sterimol/B4: 6.7456	Sterimol/L: 20.9121

Surface and Volume Properties
Accessible surface: 601.32	Positive charged surface: 299.914	Negative charged surface: 301.406	Volume: 310.75
Hydrophobic surface: 562.715	Hydrophilic surface: 38.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.