MMsINC Database Search


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MMsINC code: MMs00711624

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0116 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -3.4195	SlogP: 2.1373	Reactive groups: 0

Topological Properties
Globularity: 0.0824445	Sterimol/B1: 2.3642	Sterimol/B2: 2.89665	Sterimol/B3: 4.89695
Sterimol/B4: 5.06343	Sterimol/L: 16.6983

Surface and Volume Properties
Accessible surface: 515.561	Positive charged surface: 285.893	Negative charged surface: 229.667	Volume: 256.625
Hydrophobic surface: 375.243	Hydrophilic surface: 140.318

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.