MMsINC Database Search


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MMsINC code: MMs02698453

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccccc1/C(=C\c1cc(OCC)c(O)cc1)/C#N

InChI:

InChI=1/C17H14ClNO2/c1-2-21-17-10-12(7-8-16(17)20)9-13(11-19)14-5-3-4-6-15(14)18/h3-10,20H,2H2,1H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9707 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.76905	SlogP: 4.50848	Reactive groups: 0

Topological Properties
Globularity: 0.138976	Sterimol/B1: 3.78127	Sterimol/B2: 4.04264	Sterimol/B3: 5.05721
Sterimol/B4: 5.81378	Sterimol/L: 13.8243

Surface and Volume Properties
Accessible surface: 528.293	Positive charged surface: 299.497	Negative charged surface: 228.796	Volume: 281
Hydrophobic surface: 378.24	Hydrophilic surface: 150.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.