MMsINC Database Search


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MMsINC code: MMs03341708

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NC1CCCCC1

InChI:

InChI=1/C15H17Cl2NO/c16-13-7-4-8-14(17)12(13)9-10-15(19)18-11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,18,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8312 kcal/mol

Physical Properties
Molecular Weight: 298.213 g/mol	logS: -4.97655	SlogP: 4.4555	Reactive groups: 0

Topological Properties
Globularity: 0.0313979	Sterimol/B1: 2.64569	Sterimol/B2: 3.51799	Sterimol/B3: 4.11774
Sterimol/B4: 5.29122	Sterimol/L: 16.6505

Surface and Volume Properties
Accessible surface: 526.693	Positive charged surface: 289.338	Negative charged surface: 237.355	Volume: 277.75
Hydrophobic surface: 484.807	Hydrophilic surface: 41.886

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.