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MMsINC code: MMs03310424

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC(=O)\C=C\c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C18H15NO2/c20-18(21)11-10-15-13-19(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-11,13H,12H2,(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1302 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -3.81191	SlogP: 4.0538	Reactive groups: 0

Topological Properties
Globularity: 0.0976143	Sterimol/B1: 2.24019	Sterimol/B2: 3.32222	Sterimol/B3: 5.11654
Sterimol/B4: 8.24582	Sterimol/L: 14.1862

Surface and Volume Properties
Accessible surface: 520.128	Positive charged surface: 264.095	Negative charged surface: 250.745	Volume: 277.625
Hydrophobic surface: 397.063	Hydrophilic surface: 123.065

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

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Ions/Tautomers related molecules

MMs03310425
PUBCHEM-ZINC05572153