MMsINC Database Search


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MMsINC code: MMs03143989

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1C=O)Cc1ccccc1

InChI:

InChI=1/C17H13NO3/c19-11-14-13-8-4-5-9-15(13)18(16(14)17(20)21)10-12-6-2-1-3-7-12/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)=72.9443 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.46512	SlogP: 3.4667	Reactive groups: 1

Topological Properties
Globularity: 0.144007	Sterimol/B1: 2.19057	Sterimol/B2: 4.00166	Sterimol/B3: 4.96211
Sterimol/B4: 6.72828	Sterimol/L: 12.1321

Surface and Volume Properties
Accessible surface: 475.799	Positive charged surface: 260.019	Negative charged surface: 209.888	Volume: 264
Hydrophobic surface: 342.442	Hydrophilic surface: 133.357

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

MMs03143990
PUBCHEM-ZINC04636234