MMsINC Database Search


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MMsINC code: MMs00857688

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(CC(OCC)=O)c1c2c(c3n(CC)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C22H25NO5/c1-5-23-14(4)20(22(25)27-7-3)17-12-18(28-13-19(24)26-6-2)15-10-8-9-11-16(15)21(17)23/h8-12H,5-7,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.06 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.58197	SlogP: 4.50782	Reactive groups: 1

Topological Properties
Globularity: 0.0441763	Sterimol/B1: 2.38143	Sterimol/B2: 4.75596	Sterimol/B3: 6.04715
Sterimol/B4: 9.32642	Sterimol/L: 17.6065

Surface and Volume Properties
Accessible surface: 692.34	Positive charged surface: 444.463	Negative charged surface: 233.073	Volume: 374.125
Hydrophobic surface: 540.353	Hydrophilic surface: 151.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.