MMsINC Database Search


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MMsINC code: MMs00159007

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

InChI=1/C22H24N2O5/c1-4-11-24-16-8-6-5-7-15(16)20(25)19(22(24)27)21(26)23-13-14-9-10-17(28-2)18(12-14)29-3/h5-10,12,25H,4,11,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5465 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.36308	SlogP: 3.3123	Reactive groups: 0

Topological Properties
Globularity: 0.076775	Sterimol/B1: 2.41549	Sterimol/B2: 4.23252	Sterimol/B3: 4.62362
Sterimol/B4: 8.804	Sterimol/L: 18.0192

Surface and Volume Properties
Accessible surface: 688.24	Positive charged surface: 477.204	Negative charged surface: 211.036	Volume: 377.375
Hydrophobic surface: 543.48	Hydrophilic surface: 144.76

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.