MMsINC Database Search


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MMsINC code: MMs00018609

Type: Ionized
Formula: C₁₅H₇NO₄-2

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)c(ccc2)C(=O)[O-]

InChI:

InChI=1/C15H9NO4/c17-14(18)10-6-3-5-9-12(15(19)20)8-4-1-2-7-11(8)16-13(9)10/h1-7H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1852 kcal/mol

Physical Properties
Molecular Weight: 265.224 g/mol	logS: -4.2798	SlogP: 0.115	Reactive groups: 0

Topological Properties
Globularity: 0.02342	Sterimol/B1: 2.92084	Sterimol/B2: 2.96847	Sterimol/B3: 4.75218
Sterimol/B4: 5.4011	Sterimol/L: 12.4302

Surface and Volume Properties
Accessible surface: 448.579	Positive charged surface: 164.684	Negative charged surface: 273.324	Volume: 229.875
Hydrophobic surface: 267.053	Hydrophilic surface: 181.526

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:

MMs00018608
ACROSORGANICS-ZINC04811501