MMsINC Database Search


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MMsINC code: MMs03413477

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NCCCCCC

InChI:

InChI=1/C15H19Cl2NO/c1-2-3-4-5-11-18-15(19)10-9-12-13(16)7-6-8-14(12)17/h6-10H,2-5,11H2,1H3,(H,18,19)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4875 kcal/mol

Physical Properties
Molecular Weight: 300.229 g/mol	logS: -5.58005	SlogP: 4.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0461591	Sterimol/B1: 4.24686	Sterimol/B2: 4.2575	Sterimol/B3: 4.59888
Sterimol/B4: 5.042	Sterimol/L: 16.8024

Surface and Volume Properties
Accessible surface: 560.747	Positive charged surface: 335.889	Negative charged surface: 224.858	Volume: 285.875
Hydrophobic surface: 508.8	Hydrophilic surface: 51.947

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.