MMsINC Database Search


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MMsINC code: MMs00575536

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O1c2c(-c3c(C1=O)c(nc(c3)CCC(OCC)=O)NC(=O)C)cccc2

InChI:

InChI=1/C19H18N2O5/c1-3-25-16(23)9-8-12-10-14-13-6-4-5-7-15(13)26-19(24)17(14)18(21-12)20-11(2)22/h4-7,10H,3,8-9H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7899 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.75938	SlogP: 2.73527	Reactive groups: 1

Topological Properties
Globularity: 0.0337007	Sterimol/B1: 2.48623	Sterimol/B2: 4.50515	Sterimol/B3: 4.70541
Sterimol/B4: 8.30809	Sterimol/L: 17.9199

Surface and Volume Properties
Accessible surface: 608.112	Positive charged surface: 375.802	Negative charged surface: 222.984	Volume: 324.625
Hydrophobic surface: 444.654	Hydrophilic surface: 163.458

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.