MMsINC Database Search


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MMsINC code: MMs02216954

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C18H17NO2/c1-13-4-7-15(8-5-13)16(12-19)10-14-6-9-17(20-2)18(11-14)21-3/h4-11H,1-3H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3577 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.5938	SlogP: 4.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0247214	Sterimol/B1: 2.36339	Sterimol/B2: 4.22197	Sterimol/B3: 4.34876
Sterimol/B4: 5.36168	Sterimol/L: 17.0423

Surface and Volume Properties
Accessible surface: 546.358	Positive charged surface: 367.62	Negative charged surface: 178.738	Volume: 286.625
Hydrophobic surface: 474.201	Hydrophilic surface: 72.157

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.