MMsINC Database Search


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MMsINC code: MMs03143990

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4964 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -3.72557	SlogP: 2.132	Reactive groups: 1

Topological Properties
Globularity: 0.139737	Sterimol/B1: 2.17586	Sterimol/B2: 4.17464	Sterimol/B3: 4.93234
Sterimol/B4: 6.50101	Sterimol/L: 12.5636

Surface and Volume Properties
Accessible surface: 476.047	Positive charged surface: 230.239	Negative charged surface: 240.05	Volume: 263.75
Hydrophobic surface: 346.799	Hydrophilic surface: 129.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03143989
PUBCHEM-ZINC04636234