MMsINC Database Search


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MMsINC code: MMs02142513

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

O1c2c(ccc(NC(=O)c3ccccc3C(O)=O)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.563 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -5.04079	SlogP: 2.9594	Reactive groups: 0

Topological Properties
Globularity: 0.0887304	Sterimol/B1: 2.45735	Sterimol/B2: 3.33954	Sterimol/B3: 5.42078
Sterimol/B4: 5.6899	Sterimol/L: 16.5372

Surface and Volume Properties
Accessible surface: 541.745	Positive charged surface: 296.627	Negative charged surface: 245.119	Volume: 285.5
Hydrophobic surface: 363.333	Hydrophilic surface: 178.412

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02142514
MAYBRIDGE-ZINC00153909