MMsINC Database Search


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MMsINC code: MMs00747473

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)NC(CC)C

InChI:

InChI=1/C13H17ClN2O2/c1-3-9(2)16-13(18)12(17)15-8-10-6-4-5-7-11(10)14/h4-7,9H,3,8H2,1-2H3,(H,15,17)(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2722 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -3.29406	SlogP: 2.1373	Reactive groups: 0

Topological Properties
Globularity: 0.0519651	Sterimol/B1: 2.05184	Sterimol/B2: 2.556	Sterimol/B3: 4.0563
Sterimol/B4: 6.10976	Sterimol/L: 15.5992

Surface and Volume Properties
Accessible surface: 515.377	Positive charged surface: 292.847	Negative charged surface: 222.531	Volume: 257.75
Hydrophobic surface: 385.362	Hydrophilic surface: 130.015

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

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.