MMsINC Database Search


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MMsINC code: MMs01498987

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H23NO6/c1-14-10-18(15(2)23(14)12-17-6-5-9-28-17)19(24)13-29-22(25)16-7-8-20(26-3)21(11-16)27-4/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.466 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.4501	SlogP: 4.06954	Reactive groups: 0

Topological Properties
Globularity: 0.0352919	Sterimol/B1: 2.38669	Sterimol/B2: 3.01678	Sterimol/B3: 5.02816
Sterimol/B4: 7.52376	Sterimol/L: 19.9129

Surface and Volume Properties
Accessible surface: 695.13	Positive charged surface: 452.808	Negative charged surface: 242.322	Volume: 379.125
Hydrophobic surface: 589.693	Hydrophilic surface: 105.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.