MMsINC Database Search


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MMsINC code: MMs00476300

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O=C1CCC(=O)C1/C(=N\C(Cc1c2c([nH]c1)cccc2)C(O)=O)/C

InChI:

InChI=1/C18H18N2O4/c1-10(17-15(21)6-7-16(17)22)20-14(18(23)24)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,17,19H,6-8H2,1H3,(H,23,24)/b20-10-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4677 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.47099	SlogP: 2.17267	Reactive groups: 0

Topological Properties
Globularity: 0.354138	Sterimol/B1: 2.3574	Sterimol/B2: 3.35511	Sterimol/B3: 6.3186
Sterimol/B4: 7.55361	Sterimol/L: 12.0324

Surface and Volume Properties
Accessible surface: 522.359	Positive charged surface: 317.734	Negative charged surface: 201.624	Volume: 303.75
Hydrophobic surface: 339.146	Hydrophilic surface: 183.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00476303 AURORAFEINCHEMIE-ZINC05631483	MMs00476304 AURORAFEINCHEMIE-ZINC05631483	MMs00476301 AURORAFEINCHEMIE-ZINC05631483
MMs00476302 AURORAFEINCHEMIE-ZINC05631483	MMs00476305 AURORAFEINCHEMIE-ZINC05631483