MMsINC Database Search


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MMsINC code: MMs00583636

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)C(CCC)C

InChI:

InChI=1/C11H15ClN2O/c1-3-4-8(2)11(15)14-10-6-5-9(12)7-13-10/h5-8H,3-4H2,1-2H3,(H,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0766 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -2.81572	SlogP: 3.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0348235	Sterimol/B1: 2.73334	Sterimol/B2: 3.15422	Sterimol/B3: 3.28195
Sterimol/B4: 4.93766	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 455.065	Positive charged surface: 276.535	Negative charged surface: 178.53	Volume: 221
Hydrophobic surface: 362.659	Hydrophilic surface: 92.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.