MMsINC Database Search


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MMsINC code: MMs02709447

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(OC)c(OCC)cc1)/C#N

InChI:

InChI=1/C18H16ClNO2/c1-3-22-17-9-4-13(11-18(17)21-2)10-15(12-20)14-5-7-16(19)8-6-14/h4-11H,3H2,1-2H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3884 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -5.18138	SlogP: 4.81148	Reactive groups: 0

Topological Properties
Globularity: 0.13648	Sterimol/B1: 2.97385	Sterimol/B2: 3.882	Sterimol/B3: 4.65418
Sterimol/B4: 7.91416	Sterimol/L: 14.0675

Surface and Volume Properties
Accessible surface: 567.116	Positive charged surface: 335.047	Negative charged surface: 232.068	Volume: 301.375
Hydrophobic surface: 456.297	Hydrophilic surface: 110.819

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.