MMsINC Database Search


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MMsINC code: MMs01514657

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCC(=O)NC1CCCCC1C

InChI:

InChI=1/C15H19Cl2NO2/c1-10-4-2-3-5-13(10)18-15(19)9-20-14-8-11(16)6-7-12(14)17/h6-8,10,13H,2-5,9H2,1H3,(H,18,19)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1666 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.74932	SlogP: 4.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0538389	Sterimol/B1: 2.31612	Sterimol/B2: 2.83086	Sterimol/B3: 4.85241
Sterimol/B4: 6.70332	Sterimol/L: 16.5728

Surface and Volume Properties
Accessible surface: 551.731	Positive charged surface: 303.856	Negative charged surface: 247.875	Volume: 287
Hydrophobic surface: 488.707	Hydrophilic surface: 63.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.