MMsINC Database Search


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MMsINC code: MMs01224437

Type: Neutral
Formula: C₁₈H₁₃NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.345 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -4.5419	SlogP: 3.3068	Reactive groups: 0

Topological Properties
Globularity: 0.0615966	Sterimol/B1: 2.60207	Sterimol/B2: 4.06098	Sterimol/B3: 4.27558
Sterimol/B4: 6.88937	Sterimol/L: 16.3048

Surface and Volume Properties
Accessible surface: 535.238	Positive charged surface: 328.355	Negative charged surface: 199.602	Volume: 285.75
Hydrophobic surface: 349.696	Hydrophilic surface: 185.542

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01224438
ENAMINE-ZINC00118223