MMsINC Database Search


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MMsINC code: MMs02917147

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC1CCCCCCC1

InChI:

InChI=1/C17H21Cl2NO/c18-14-10-8-13(16(19)12-14)9-11-17(21)20-15-6-4-2-1-3-5-7-15/h8-12,15H,1-7H2,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.726 kcal/mol

Physical Properties
Molecular Weight: 326.267 g/mol	logS: -6.00699	SlogP: 5.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0558042	Sterimol/B1: 2.6795	Sterimol/B2: 3.82691	Sterimol/B3: 3.99977
Sterimol/B4: 6.34042	Sterimol/L: 17.7203

Surface and Volume Properties
Accessible surface: 564.056	Positive charged surface: 287.955	Negative charged surface: 276.101	Volume: 307.125
Hydrophobic surface: 525.954	Hydrophilic surface: 38.102

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.