MMsINC Database Search


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MMsINC code: MMs03244767

Type: Neutral
Formula: C₁₅H₁₅NO₅

SMILES:

O1c2c(OC1)cc1N(C=C(C(OCC)=O)C(=O)c1c2)CC

InChI:

InChI=1/C15H15NO5/c1-3-16-7-10(15(18)19-4-2)14(17)9-5-12-13(6-11(9)16)21-8-20-12/h5-7H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2203 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -3.06589	SlogP: 1.8849	Reactive groups: 1

Topological Properties
Globularity: 0.0313037	Sterimol/B1: 2.04587	Sterimol/B2: 2.39254	Sterimol/B3: 3.42905
Sterimol/B4: 8.27547	Sterimol/L: 15.5354

Surface and Volume Properties
Accessible surface: 518.016	Positive charged surface: 358.259	Negative charged surface: 159.756	Volume: 262.625
Hydrophobic surface: 338.777	Hydrophilic surface: 179.239

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.