MMsINC Database Search


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MMsINC code: MMs01233528

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11-3-6-14(9-12(11)2)18-16(19)10-20-15-7-4-13(17)5-8-15/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3555 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.11382	SlogP: 3.97434	Reactive groups: 0

Topological Properties
Globularity: 0.0157698	Sterimol/B1: 2.57019	Sterimol/B2: 2.80763	Sterimol/B3: 2.86496
Sterimol/B4: 5.00478	Sterimol/L: 18.5019

Surface and Volume Properties
Accessible surface: 548.495	Positive charged surface: 287.247	Negative charged surface: 261.248	Volume: 277.5
Hydrophobic surface: 492.33	Hydrophilic surface: 56.165

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.