MMsINC Database Search


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MMsINC code: MMs00098896

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

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

InChI:

InChI=1/C15H16ClNO2/c1-4-11-9(3)17-13-7-6-10(15(18)19-5-2)8-12(13)14(11)16/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0764 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -4.40573	SlogP: 3.93569	Reactive groups: 0

Topological Properties
Globularity: 0.0231637	Sterimol/B1: 2.10121	Sterimol/B2: 3.27878	Sterimol/B3: 3.53702
Sterimol/B4: 5.93236	Sterimol/L: 16.3049

Surface and Volume Properties
Accessible surface: 508.679	Positive charged surface: 297.827	Negative charged surface: 205.673	Volume: 261.125
Hydrophobic surface: 408.921	Hydrophilic surface: 99.758

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.