MMsINC Database Search


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MMsINC code: MMs01647094

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C16H16ClNO/c1-11-6-7-15(12(2)8-11)16(19)18-10-13-4-3-5-14(17)9-13/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)=56.0776 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.98104	SlogP: 4.15324	Reactive groups: 0

Topological Properties
Globularity: 0.0643747	Sterimol/B1: 2.41127	Sterimol/B2: 3.74591	Sterimol/B3: 4.70931
Sterimol/B4: 6.44504	Sterimol/L: 15.2907

Surface and Volume Properties
Accessible surface: 522.262	Positive charged surface: 276.677	Negative charged surface: 245.585	Volume: 268.75
Hydrophobic surface: 487.945	Hydrophilic surface: 34.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.