MMsINC Database Search


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MMsINC code: MMs03447576

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O=C([O-])c1ccc(cc1)Cn1cc(c2c1cccc2)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7125 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -3.57265	SlogP: 2.132	Reactive groups: 1

Topological Properties
Globularity: 0.134362	Sterimol/B1: 3.26633	Sterimol/B2: 3.28366	Sterimol/B3: 4.6784
Sterimol/B4: 7.36669	Sterimol/L: 14.2044

Surface and Volume Properties
Accessible surface: 492.415	Positive charged surface: 238.748	Negative charged surface: 248.789	Volume: 264.625
Hydrophobic surface: 315.369	Hydrophilic surface: 177.046

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:

MMs03447575
PUBCHEM-ZINC05927632