MMsINC Database Search


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MMsINC code: MMs00678636

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1CNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-20-14-8-6-12(7-9-14)10-16(19)18-11-13-4-2-3-5-15(13)17/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)=57.8798 kcal/mol

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

Topological Properties
Globularity: 0.0358137	Sterimol/B1: 2.4803	Sterimol/B2: 4.0265	Sterimol/B3: 4.05845
Sterimol/B4: 4.71519	Sterimol/L: 18.273

Surface and Volume Properties
Accessible surface: 544.082	Positive charged surface: 325.51	Negative charged surface: 218.572	Volume: 276.25
Hydrophobic surface: 490.625	Hydrophilic surface: 53.457

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.