MMsINC Database Search


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MMsINC code: MMs02672324

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

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

InChI:

InChI=1/C11H15ClN2O/c1-8(2)7-13-11(15)14-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.506 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -2.89323	SlogP: 3.1175	Reactive groups: 0

Topological Properties
Globularity: 0.0450957	Sterimol/B1: 2.19597	Sterimol/B2: 2.97124	Sterimol/B3: 4.27748
Sterimol/B4: 4.55613	Sterimol/L: 15.9183

Surface and Volume Properties
Accessible surface: 457.626	Positive charged surface: 264.353	Negative charged surface: 193.273	Volume: 219.5
Hydrophobic surface: 356.371	Hydrophilic surface: 101.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.