MMsINC Database Search


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MMsINC code: MMs00088483

Type: Ionized
Formula: C₁₅H₈NO₅-

SMILES:

Oc1ccccc1N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O

InChI:

InChI=1/C15H9NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h1-7,17H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4371 kcal/mol

Physical Properties
Molecular Weight: 282.231 g/mol	logS: -3.62649	SlogP: 0.5563	Reactive groups: 0

Topological Properties
Globularity: 0.00130748	Sterimol/B1: 2.097	Sterimol/B2: 2.35586	Sterimol/B3: 3.13257
Sterimol/B4: 5.41913	Sterimol/L: 15.6673

Surface and Volume Properties
Accessible surface: 453.894	Positive charged surface: 204.525	Negative charged surface: 249.369	Volume: 239.25
Hydrophobic surface: 272.658	Hydrophilic surface: 181.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00088482
ASINEX-ZINC00189947