MMsINC Database Search


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MMsINC code: MMs00811656

Type: Neutral
Formula: C₁₄H₂₀ClNO₂

SMILES:

Clc1ccc(OC(C(=O)NCCCC)(C)C)cc1

InChI:

InChI=1/C14H20ClNO2/c1-4-5-10-16-13(17)14(2,3)18-12-8-6-11(15)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.449 kcal/mol

Physical Properties
Molecular Weight: 269.772 g/mol	logS: -4.04074	SlogP: 3.4137	Reactive groups: 0

Topological Properties
Globularity: 0.0733429	Sterimol/B1: 3.25738	Sterimol/B2: 3.34699	Sterimol/B3: 5.0696
Sterimol/B4: 6.04459	Sterimol/L: 15.4028

Surface and Volume Properties
Accessible surface: 524.425	Positive charged surface: 311.999	Negative charged surface: 212.426	Volume: 264.625
Hydrophobic surface: 437.835	Hydrophilic surface: 86.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.