MMsINC Database Search


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MMsINC code: MMs01683564

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C(=O)c1cc2c([nH]c(C)c2C)cc1)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C

InChI:

InChI=1/C22H24N2O5/c1-6-28-22(27)20-14(5)23-13(4)19(20)18(25)10-29-21(26)15-7-8-17-16(9-15)11(2)12(3)24-17/h7-9,23-24H,6,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6424 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.40856	SlogP: 3.94608	Reactive groups: 0

Topological Properties
Globularity: 0.0539416	Sterimol/B1: 2.45	Sterimol/B2: 3.93761	Sterimol/B3: 4.43702
Sterimol/B4: 10.4197	Sterimol/L: 20.0133

Surface and Volume Properties
Accessible surface: 723.406	Positive charged surface: 431.331	Negative charged surface: 286.305	Volume: 381.375
Hydrophobic surface: 534.942	Hydrophilic surface: 188.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.