MMsINC Database Search


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MMsINC code: MMs00287129

Type: Ionized
Formula: C₂₂H₁₂NO₆-

SMILES:

Oc1cc(N2C(=O)c3c(ccc(c3)C(=O)c3ccc(cc3)C(=O)[O-])C2=O)ccc1

InChI:

InChI=1/C22H13NO6/c24-16-3-1-2-15(11-16)23-20(26)17-9-8-14(10-18(17)21(23)27)19(25)12-4-6-13(7-5-12)22(28)29/h1-11,24H,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.964 kcal/mol

Physical Properties
Molecular Weight: 386.339 g/mol	logS: -5.6993	SlogP: 1.7873	Reactive groups: 0

Topological Properties
Globularity: 0.0365425	Sterimol/B1: 2.5409	Sterimol/B2: 2.73514	Sterimol/B3: 4.26514
Sterimol/B4: 7.62265	Sterimol/L: 19.082

Surface and Volume Properties
Accessible surface: 606.17	Positive charged surface: 277.958	Negative charged surface: 328.212	Volume: 338.625
Hydrophobic surface: 365.597	Hydrophilic surface: 240.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00287128
ASINEX-ZINC03154436