MMsINC Database Search


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MMsINC code: MMs01612322

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(OCCOc2ccc(cc2OC)C#N)cc1

InChI:

InChI=1/C16H14ClNO3/c1-19-16-10-12(11-18)2-7-15(16)21-9-8-20-14-5-3-13(17)4-6-14/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4122 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.41558	SlogP: 3.67808	Reactive groups: 0

Topological Properties
Globularity: 0.048448	Sterimol/B1: 2.36627	Sterimol/B2: 2.43913	Sterimol/B3: 4.26383
Sterimol/B4: 7.18717	Sterimol/L: 18.9732

Surface and Volume Properties
Accessible surface: 571.276	Positive charged surface: 328.023	Negative charged surface: 243.253	Volume: 280.25
Hydrophobic surface: 473.793	Hydrophilic surface: 97.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.