MMsINC Database Search


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MMsINC code: MMs00135463

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1cc(OC(=O)C)ccc1

InChI:

InChI=1/C18H13NO6/c1-10(20)23-13-5-3-4-12(8-13)17-19-16-7-6-14(24-11(2)21)9-15(16)18(22)25-17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1971 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -5.2222	SlogP: 2.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0165713	Sterimol/B1: 2.32489	Sterimol/B2: 2.82825	Sterimol/B3: 3.08874
Sterimol/B4: 7.15848	Sterimol/L: 18.9562

Surface and Volume Properties
Accessible surface: 587.488	Positive charged surface: 321.774	Negative charged surface: 265.715	Volume: 299.625
Hydrophobic surface: 431.8	Hydrophilic surface: 155.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.