MMsINC Database Search


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MMsINC code: MMs02660313

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

O1c2cc(ccc2OC1)C=1N(c2c(cccc2)C(=O)C=1C(O)=O)C

InChI:

InChI=1/C18H13NO5/c1-19-12-5-3-2-4-11(12)17(20)15(18(21)22)16(19)10-6-7-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.289 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -4.06584	SlogP: 2.5437	Reactive groups: 1

Topological Properties
Globularity: 0.061983	Sterimol/B1: 2.10763	Sterimol/B2: 2.41794	Sterimol/B3: 4.49107
Sterimol/B4: 8.03131	Sterimol/L: 15.864

Surface and Volume Properties
Accessible surface: 512.562	Positive charged surface: 333.399	Negative charged surface: 179.163	Volume: 283.75
Hydrophobic surface: 348.684	Hydrophilic surface: 163.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02660314
PUBCHEM-ZINC00346075