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MMsINC code: MMs03143981

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1C=O)Cc1cc(ccc1)C

InChI:

InChI=1/C18H15NO3/c1-12-5-4-6-13(9-12)10-19-16-8-3-2-7-14(16)15(11-20)17(19)18(21)22/h2-9,11H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5498 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -3.93904	SlogP: 3.77512	Reactive groups: 1

Topological Properties
Globularity: 0.136064	Sterimol/B1: 2.55763	Sterimol/B2: 3.65231	Sterimol/B3: 4.47324
Sterimol/B4: 7.5337	Sterimol/L: 12.2374

Surface and Volume Properties
Accessible surface: 502.312	Positive charged surface: 284.015	Negative charged surface: 212.703	Volume: 281.875
Hydrophobic surface: 368.952	Hydrophilic surface: 133.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03143982
PUBCHEM-ZINC04636229