MMsINC Database Search


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MMsINC code: MMs02673668

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)NC(C)C

InChI:

InChI=1/C11H15ClN2O/c1-7(2)13-11(15)14-10-8(3)5-4-6-9(10)12/h4-7H,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.171 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -2.97737	SlogP: 3.17832	Reactive groups: 0

Topological Properties
Globularity: 0.0730995	Sterimol/B1: 2.23312	Sterimol/B2: 2.65387	Sterimol/B3: 3.47608
Sterimol/B4: 7.23491	Sterimol/L: 13.3693

Surface and Volume Properties
Accessible surface: 446.264	Positive charged surface: 253.568	Negative charged surface: 192.696	Volume: 220.75
Hydrophobic surface: 357.437	Hydrophilic surface: 88.827

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.