MMsINC Database Search


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MMsINC code: MMs02866507

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(NC(OCc2ccc(cc2)C(C)(C)C)=O)ccc1Cl

InChI:

InChI=1/C18H19Cl2NO2/c1-18(2,3)13-6-4-12(5-7-13)11-23-17(22)21-14-8-9-15(19)16(20)10-14/h4-10H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7035 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -6.91985	SlogP: 6.306	Reactive groups: 0

Topological Properties
Globularity: 0.0430094	Sterimol/B1: 2.57722	Sterimol/B2: 3.68643	Sterimol/B3: 3.74065
Sterimol/B4: 5.81284	Sterimol/L: 19.8281

Surface and Volume Properties
Accessible surface: 617.201	Positive charged surface: 315.889	Negative charged surface: 301.311	Volume: 324.5
Hydrophobic surface: 500.117	Hydrophilic surface: 117.084

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.