MMsINC Database Search


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MMsINC code: MMs01574070

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccccc1OCCOC(=O)c1cc(ccc1)C#N

InChI:

InChI=1/C16H12ClNO3/c17-14-6-1-2-7-15(14)20-8-9-21-16(19)13-5-3-4-12(10-13)11-18/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.552 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -4.69655	SlogP: 3.44748	Reactive groups: 0

Topological Properties
Globularity: 0.0448538	Sterimol/B1: 2.27081	Sterimol/B2: 4.26404	Sterimol/B3: 4.54335
Sterimol/B4: 5.31328	Sterimol/L: 17.9514

Surface and Volume Properties
Accessible surface: 551.945	Positive charged surface: 280.683	Negative charged surface: 271.262	Volume: 274.125
Hydrophobic surface: 435.779	Hydrophilic surface: 116.166

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.