MMsINC Database Search


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MMsINC code: MMs00257913

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-2-3-9-24-18(23)13-5-4-6-14(10-13)21-17(22)12-7-8-15(19)16(20)11-12/h4-8,10-11H,2-3,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7003 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -6.24938	SlogP: 5.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0141508	Sterimol/B1: 2.77654	Sterimol/B2: 3.43557	Sterimol/B3: 4.03959
Sterimol/B4: 6.35296	Sterimol/L: 21.2015

Surface and Volume Properties
Accessible surface: 637.61	Positive charged surface: 326.796	Negative charged surface: 310.814	Volume: 329.25
Hydrophobic surface: 539.006	Hydrophilic surface: 98.604

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.