MMsINC Database Search


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MMsINC code: MMs00726527

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NC1CC1

InChI:

InChI=1/C13H15ClN2O2/c14-10-3-1-9(2-4-10)7-8-15-12(17)13(18)16-11-5-6-11/h1-4,11H,5-8H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.142 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -3.05172	SlogP: 1.27727	Reactive groups: 0

Topological Properties
Globularity: 0.041987	Sterimol/B1: 2.44395	Sterimol/B2: 3.21287	Sterimol/B3: 3.63543
Sterimol/B4: 4.82125	Sterimol/L: 18.2022

Surface and Volume Properties
Accessible surface: 524.612	Positive charged surface: 288.914	Negative charged surface: 235.699	Volume: 251.25
Hydrophobic surface: 374.484	Hydrophilic surface: 150.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.