MMsINC Database Search


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MMsINC code: MMs00746647

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1cc(OCCCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.47 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.91803	SlogP: 5.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0132	Sterimol/B1: 2.84811	Sterimol/B2: 2.8519	Sterimol/B3: 3.24063
Sterimol/B4: 6.08296	Sterimol/L: 20.6588

Surface and Volume Properties
Accessible surface: 599.355	Positive charged surface: 303.154	Negative charged surface: 296.201	Volume: 308.5
Hydrophobic surface: 536.009	Hydrophilic surface: 63.346

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.