MMsINC Database Search


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MMsINC code: MMs02710891

Type: Neutral
Formula: C₁₅H₁₀ClNO₂

SMILES:

Clc1cc(ccc1OCc1ccccc1C#N)C=O

InChI:

InChI=1/C15H10ClNO2/c16-14-7-11(9-18)5-6-15(14)19-10-13-4-2-1-3-12(13)8-17/h1-7,9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3331 kcal/mol

Physical Properties
Molecular Weight: 271.703 g/mol	logS: -4.29449	SlogP: 3.86958	Reactive groups: 1

Topological Properties
Globularity: 0.00419901	Sterimol/B1: 2.3719	Sterimol/B2: 2.37818	Sterimol/B3: 3.48179
Sterimol/B4: 7.15038	Sterimol/L: 15.4975

Surface and Volume Properties
Accessible surface: 491.325	Positive charged surface: 227.742	Negative charged surface: 263.583	Volume: 249.25
Hydrophobic surface: 355.612	Hydrophilic surface: 135.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.