MMsINC Database Search


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MMsINC code: MMs03341709

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NC1CCCCCCC1

InChI:

InChI=1/C17H21Cl2NO/c18-15-9-6-10-16(19)14(15)11-12-17(21)20-13-7-4-2-1-3-5-8-13/h6,9-13H,1-5,7-8H2,(H,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.15 kcal/mol

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

Topological Properties
Globularity: 0.0499261	Sterimol/B1: 3.39281	Sterimol/B2: 3.75243	Sterimol/B3: 4.18068
Sterimol/B4: 5.25147	Sterimol/L: 16.5285

Surface and Volume Properties
Accessible surface: 559.316	Positive charged surface: 305.281	Negative charged surface: 254.035	Volume: 303.875
Hydrophobic surface: 519.284	Hydrophilic surface: 40.032

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.