MMsINC Database Search


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MMsINC code: MMs00657268

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1ccccc1OCC

InChI:

InChI=1/C18H15NO5/c1-3-22-16-7-5-4-6-13(16)17-19-15-9-8-12(23-11(2)20)10-14(15)18(21)24-17/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7447 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -5.24627	SlogP: 3.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0192113	Sterimol/B1: 2.36415	Sterimol/B2: 2.98959	Sterimol/B3: 3.07313
Sterimol/B4: 8.56816	Sterimol/L: 16.9946

Surface and Volume Properties
Accessible surface: 560.877	Positive charged surface: 330.152	Negative charged surface: 230.725	Volume: 297.875
Hydrophobic surface: 429.571	Hydrophilic surface: 131.306

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.