MMsINC Database Search


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MMsINC code: MMs02186384

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(C=C(/C(=N\c3ccccc3OC)/C)C1=O)cccc2

InChI:

InChI=1/C18H15NO3/c1-12(19-15-8-4-6-10-17(15)21-2)14-11-13-7-3-5-9-16(13)22-18(14)20/h3-11H,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.147 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.08831	SlogP: 3.7902	Reactive groups: 0

Topological Properties
Globularity: 0.040411	Sterimol/B1: 2.37139	Sterimol/B2: 2.78373	Sterimol/B3: 4.33403
Sterimol/B4: 6.83823	Sterimol/L: 16.1643

Surface and Volume Properties
Accessible surface: 528.563	Positive charged surface: 322.254	Negative charged surface: 206.309	Volume: 282.25
Hydrophobic surface: 458.501	Hydrophilic surface: 70.062

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.