MMsINC Database Search


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MMsINC code: MMs01230915

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-20-15-8-4-12(5-9-15)10-16(19)18-11-13-2-6-14(17)7-3-13/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1906 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.14505	SlogP: 3.47387	Reactive groups: 0

Topological Properties
Globularity: 0.033085	Sterimol/B1: 2.68185	Sterimol/B2: 3.04448	Sterimol/B3: 3.88929
Sterimol/B4: 4.81225	Sterimol/L: 19.4627

Surface and Volume Properties
Accessible surface: 558.462	Positive charged surface: 327.404	Negative charged surface: 231.058	Volume: 275.625
Hydrophobic surface: 499.735	Hydrophilic surface: 58.727

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.