MMsINC Database Search


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MMsINC code: MMs03544562

Type: Ionized
Formula: C₁₇H₉NO₅-2

SMILES:

O1c2c(cccc2)C([O-])=C(\C=N\c2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C17H11NO5/c19-15-12-3-1-2-4-14(12)23-17(22)13(15)9-18-11-7-5-10(6-8-11)16(20)21/h1-9,19H,(H,20,21)/p-1/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9443 kcal/mol

Physical Properties
Molecular Weight: 307.261 g/mol	logS: -4.89615	SlogP: 1.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0361293	Sterimol/B1: 2.81342	Sterimol/B2: 2.86852	Sterimol/B3: 3.94741
Sterimol/B4: 5.73074	Sterimol/L: 17.854

Surface and Volume Properties
Accessible surface: 529.966	Positive charged surface: 236.356	Negative charged surface: 293.61	Volume: 272.125
Hydrophobic surface: 339.968	Hydrophilic surface: 189.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03544561
PUBCHEM-ZINC06112559