MMsINC Database Search


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MMsINC code: MMs02300828

Type: Neutral
Formula: C₂₁H₂₈N₂O₆

SMILES:

O(C(=O)CC)c1c(C)c([nH]c1Cc1c(C)c(OC(=O)CC)[nH]c1C)C(OCC)=O

InChI:

InChI=1/C21H28N2O6/c1-7-16(24)28-19-12(5)18(21(26)27-9-3)23-15(19)10-14-11(4)20(22-13(14)6)29-17(25)8-2/h22-23H,7-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9976 kcal/mol

Physical Properties
Molecular Weight: 404.463 g/mol	logS: -3.1452	SlogP: 3.66633	Reactive groups: 0

Topological Properties
Globularity: 0.113547	Sterimol/B1: 2.22413	Sterimol/B2: 3.50908	Sterimol/B3: 5.54806
Sterimol/B4: 10.4572	Sterimol/L: 18.3539

Surface and Volume Properties
Accessible surface: 740.387	Positive charged surface: 506.905	Negative charged surface: 233.482	Volume: 390.875
Hydrophobic surface: 556.219	Hydrophilic surface: 184.168

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.