MMsINC Database Search


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MMsINC code: MMs03341890

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NC1CCCCC1

InChI:

InChI=1/C15H17Cl2NO/c16-12-8-6-11(14(17)10-12)7-9-15(19)18-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,18,19)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7129 kcal/mol

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

Topological Properties
Globularity: 0.0357388	Sterimol/B1: 2.50944	Sterimol/B2: 2.83838	Sterimol/B3: 3.59212
Sterimol/B4: 6.32936	Sterimol/L: 17.8202

Surface and Volume Properties
Accessible surface: 537.727	Positive charged surface: 272.073	Negative charged surface: 265.655	Volume: 275
Hydrophobic surface: 494.12	Hydrophilic surface: 43.607

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.