MMsINC Database Search


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MMsINC code: MMs00626571

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1C#N)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8979 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.10978	SlogP: 3.82438	Reactive groups: 0

Topological Properties
Globularity: 0.100355	Sterimol/B1: 2.39821	Sterimol/B2: 4.26264	Sterimol/B3: 5.40494
Sterimol/B4: 8.21221	Sterimol/L: 15.9476

Surface and Volume Properties
Accessible surface: 549.913	Positive charged surface: 320.388	Negative charged surface: 229.525	Volume: 280.625
Hydrophobic surface: 410.554	Hydrophilic surface: 139.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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.