MMsINC Database Search


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MMsINC code: MMs00340700

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NC3CCCC3)=C2O)cc1OC

InChI:

InChI=1/C20H24N2O5/c1-4-9-22-14-11-16(27-3)15(26-2)10-13(14)18(23)17(20(22)25)19(24)21-12-7-5-6-8-12/h4,10-12,23H,1,5-9H2,2-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7913 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.51835	SlogP: 2.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0572978	Sterimol/B1: 2.41898	Sterimol/B2: 3.18361	Sterimol/B3: 4.02153
Sterimol/B4: 11.2585	Sterimol/L: 17.2524

Surface and Volume Properties
Accessible surface: 640.793	Positive charged surface: 461.495	Negative charged surface: 179.299	Volume: 351.625
Hydrophobic surface: 481.171	Hydrophilic surface: 159.622

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.