MMsINC Database Search


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MMsINC code: MMs00719858

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

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

InChI:

InChI=1/C13H18ClNO2/c1-4-9-15-12(16)13(2,3)17-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3696 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -3.52552	SlogP: 3.0236	Reactive groups: 0

Topological Properties
Globularity: 0.0950595	Sterimol/B1: 2.78267	Sterimol/B2: 3.69329	Sterimol/B3: 4.10871
Sterimol/B4: 6.72649	Sterimol/L: 14.2788

Surface and Volume Properties
Accessible surface: 492.228	Positive charged surface: 285.707	Negative charged surface: 206.521	Volume: 246.75
Hydrophobic surface: 405.599	Hydrophilic surface: 86.629

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.