MMsINC Database Search


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MMsINC code: MMs02687048

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1cc(ccc1C(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C15H14ClNO2/c1-10-6-7-13(14(16)8-10)15(18)17-11-4-3-5-12(9-11)19-2/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2358 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.61346	SlogP: 3.90932	Reactive groups: 0

Topological Properties
Globularity: 0.0182859	Sterimol/B1: 2.376	Sterimol/B2: 3.43258	Sterimol/B3: 4.5002
Sterimol/B4: 4.64826	Sterimol/L: 15.9046

Surface and Volume Properties
Accessible surface: 509.236	Positive charged surface: 293.481	Negative charged surface: 215.755	Volume: 258.25
Hydrophobic surface: 470.017	Hydrophilic surface: 39.219

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.