MMsINC Database Search


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MMsINC code: MMs01941770

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCCOC

InChI:

InChI=1/C13H15ClN2O2/c1-18-6-2-5-15-13(17)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2344 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -3.05253	SlogP: 2.5876	Reactive groups: 0

Topological Properties
Globularity: 0.00966263	Sterimol/B1: 2.37466	Sterimol/B2: 2.37608	Sterimol/B3: 3.55279
Sterimol/B4: 4.80733	Sterimol/L: 18.8045

Surface and Volume Properties
Accessible surface: 516.6	Positive charged surface: 316.761	Negative charged surface: 195.025	Volume: 248.5
Hydrophobic surface: 434.759	Hydrophilic surface: 81.841

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.