MMsINC Database Search


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MMsINC code: MMs00087328

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1c2cc(ccc2nc(C)c1CC=C)C(OCC)=O

InChI:

InChI=1/C16H16ClNO2/c1-4-6-12-10(3)18-14-8-7-11(16(19)20-5-2)9-13(14)15(12)17/h4,7-9H,1,5-6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4823 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.8882	SlogP: 4.10179	Reactive groups: 0

Topological Properties
Globularity: 0.0269712	Sterimol/B1: 3.09528	Sterimol/B2: 3.18571	Sterimol/B3: 4.26035
Sterimol/B4: 4.89624	Sterimol/L: 17.2013

Surface and Volume Properties
Accessible surface: 529.156	Positive charged surface: 305.404	Negative charged surface: 218.056	Volume: 277.875
Hydrophobic surface: 409.347	Hydrophilic surface: 119.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.