MMsINC Database Search


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MMsINC code: MMs03346326

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H17Cl2NO/c19-16-10-8-15(13-17(16)20)9-11-18(22)21-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2492 kcal/mol

Physical Properties
Molecular Weight: 334.246 g/mol	logS: -5.53655	SlogP: 4.75557	Reactive groups: 0

Topological Properties
Globularity: 0.0289288	Sterimol/B1: 3.61718	Sterimol/B2: 3.61821	Sterimol/B3: 4.23723
Sterimol/B4: 5.57428	Sterimol/L: 20.1449

Surface and Volume Properties
Accessible surface: 612.257	Positive charged surface: 289.121	Negative charged surface: 323.137	Volume: 315.625
Hydrophobic surface: 559.547	Hydrophilic surface: 52.71

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.