MMsINC Database Search


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MMsINC code: MMs02703355

Type: Neutral
Formula: C₁₉H₁₈ClNO

SMILES:

Clc1cc(ccc1OC(C)C)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C19H18ClNO/c1-13(2)22-19-9-6-15(11-18(19)20)10-17(12-21)16-7-4-14(3)5-8-16/h4-11,13H,1-3H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5573 kcal/mol

Physical Properties
Molecular Weight: 311.812 g/mol	logS: -5.93213	SlogP: 5.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0412545	Sterimol/B1: 2.9732	Sterimol/B2: 3.33791	Sterimol/B3: 4.02166
Sterimol/B4: 5.5894	Sterimol/L: 18.4401

Surface and Volume Properties
Accessible surface: 589.106	Positive charged surface: 315.026	Negative charged surface: 274.08	Volume: 311
Hydrophobic surface: 494.548	Hydrophilic surface: 94.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.