MMsINC Database Search


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MMsINC code: MMs00806638

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1c(OCCNC(=O)C2CCCCC2)cccc1Cl

InChI:

InChI=1/C15H19Cl2NO2/c16-12-7-4-8-13(14(12)17)20-10-9-18-15(19)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7931 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.93093	SlogP: 4.0687	Reactive groups: 0

Topological Properties
Globularity: 0.0790892	Sterimol/B1: 2.62052	Sterimol/B2: 4.54477	Sterimol/B3: 4.7808
Sterimol/B4: 5.6257	Sterimol/L: 16.0419

Surface and Volume Properties
Accessible surface: 561.447	Positive charged surface: 333.753	Negative charged surface: 227.694	Volume: 287.75
Hydrophobic surface: 525.931	Hydrophilic surface: 35.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.