MMsINC Database Search


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MMsINC code: MMs00340692

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NC)=C2O)cc1OC

InChI:

InChI=1/C16H18N2O5/c1-5-6-18-10-8-12(23-4)11(22-3)7-9(10)14(19)13(16(18)21)15(20)17-2/h5,7-8,19H,1,6H2,2-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8341 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.56243	SlogP: 1.2515	Reactive groups: 0

Topological Properties
Globularity: 0.0620962	Sterimol/B1: 2.56768	Sterimol/B2: 3.94366	Sterimol/B3: 5.6214
Sterimol/B4: 7.46237	Sterimol/L: 14.9626

Surface and Volume Properties
Accessible surface: 558.509	Positive charged surface: 418.737	Negative charged surface: 139.772	Volume: 292.875
Hydrophobic surface: 381.364	Hydrophilic surface: 177.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.