MMsINC Database Search


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MMsINC code: MMs03006268

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCCCC

InChI:

InChI=1/C13H17Cl2NO2/c1-2-3-4-7-16-13(17)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7387 kcal/mol

Physical Properties
Molecular Weight: 290.19 g/mol	logS: -4.63583	SlogP: 3.6786	Reactive groups: 0

Topological Properties
Globularity: 0.011979	Sterimol/B1: 2.37678	Sterimol/B2: 2.37686	Sterimol/B3: 4.02184
Sterimol/B4: 5.02068	Sterimol/L: 19.5997

Surface and Volume Properties
Accessible surface: 545.078	Positive charged surface: 302.827	Negative charged surface: 242.25	Volume: 268.25
Hydrophobic surface: 468.669	Hydrophilic surface: 76.409

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.