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MMsINC code: MMs03143983

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1C=O)Cc1ccc(cc1)C

InChI:

InChI=1/C18H15NO3/c1-12-6-8-13(9-7-12)10-19-16-5-3-2-4-14(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)=75.6989 kcal/mol

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

Topological Properties
Globularity: 0.14706	Sterimol/B1: 2.21713	Sterimol/B2: 4.60541	Sterimol/B3: 5.28242
Sterimol/B4: 6.37159	Sterimol/L: 13.2564

Surface and Volume Properties
Accessible surface: 506.034	Positive charged surface: 284.75	Negative charged surface: 215.313	Volume: 283
Hydrophobic surface: 372.535	Hydrophilic surface: 133.499

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

MMs03143984
PUBCHEM-ZINC04636230