MMsINC Database Search


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MMsINC code: MMs01224438

Type: Ionized
Formula: C₁₈H₁₁NO₅-2

SMILES:

O(C)c1ccc(cc1)-c1c(c2c(nc1C(=O)[O-])cccc2)C(=O)[O-]

InChI:

InChI=1/C18H13NO5/c1-24-11-8-6-10(7-9-11)14-15(17(20)21)12-4-2-3-5-13(12)19-16(14)18(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.543 kcal/mol

Physical Properties
Molecular Weight: 321.288 g/mol	logS: -5.0628	SlogP: 0.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0616083	Sterimol/B1: 3.01084	Sterimol/B2: 3.90905	Sterimol/B3: 4.11231
Sterimol/B4: 6.14848	Sterimol/L: 16.516

Surface and Volume Properties
Accessible surface: 529.853	Positive charged surface: 265.719	Negative charged surface: 257.321	Volume: 285.375
Hydrophobic surface: 359.762	Hydrophilic surface: 170.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01224437
ENAMINE-ZINC00118223