MMsINC Database Search


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MMsINC code: MMs00795518

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)N1CCCC1

InChI:

InChI=1/C13H15ClN2O2/c14-11-5-3-10(4-6-11)13(18)15-9-12(17)16-7-1-2-8-16/h3-6H,1-2,7-9H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9018 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.88426	SlogP: 1.6922	Reactive groups: 0

Topological Properties
Globularity: 0.0165069	Sterimol/B1: 2.58937	Sterimol/B2: 2.64917	Sterimol/B3: 3.04292
Sterimol/B4: 5.28986	Sterimol/L: 16.9639

Surface and Volume Properties
Accessible surface: 494.175	Positive charged surface: 288.224	Negative charged surface: 205.952	Volume: 245.25
Hydrophobic surface: 416.427	Hydrophilic surface: 77.748

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.