MMsINC Database Search


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MMsINC code: MMs03683537

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(O)=C(c2c(cccc2)C1=O)\C=N\c1ccccc1OCC

InChI:

InChI=1/C18H15NO4/c1-2-22-16-10-6-5-9-15(16)19-11-14-12-7-3-4-8-13(12)17(20)23-18(14)21/h3-11,21H,2H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.516 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.78344	SlogP: 3.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0832587	Sterimol/B1: 2.08386	Sterimol/B2: 2.58384	Sterimol/B3: 4.79304
Sterimol/B4: 8.33868	Sterimol/L: 14.8028

Surface and Volume Properties
Accessible surface: 556.867	Positive charged surface: 342.465	Negative charged surface: 214.402	Volume: 289
Hydrophobic surface: 420.761	Hydrophilic surface: 136.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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.