MMsINC Database Search


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MMsINC code: MMs02819048

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C17H13NO3/c19-16(17(20)21)14-11-18(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6949 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.63744	SlogP: 3.2233	Reactive groups: 0

Topological Properties
Globularity: 0.119069	Sterimol/B1: 2.22163	Sterimol/B2: 4.20365	Sterimol/B3: 5.01192
Sterimol/B4: 7.05375	Sterimol/L: 12.9416

Surface and Volume Properties
Accessible surface: 495.583	Positive charged surface: 252.862	Negative charged surface: 237.145	Volume: 264.75
Hydrophobic surface: 345.639	Hydrophilic surface: 149.944

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

MMs02819049
PUBCHEM-ZINC01708648