MMsINC Database Search


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MMsINC code: MMs00218047

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O(C)c1cc(OC)ccc1C(=O)CC1(O)c2c(N(CC(OCC)=O)C1=O)cccc2

InChI:

InChI=1/C22H23NO7/c1-4-30-20(25)13-23-17-8-6-5-7-16(17)22(27,21(23)26)12-18(24)15-10-9-14(28-2)11-19(15)29-3/h5-11,27H,4,12-13H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.942 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -4.21815	SlogP: 2.3856	Reactive groups: 1

Topological Properties
Globularity: 0.186363	Sterimol/B1: 2.15731	Sterimol/B2: 3.88684	Sterimol/B3: 6.5081
Sterimol/B4: 11.2236	Sterimol/L: 16.654

Surface and Volume Properties
Accessible surface: 694.712	Positive charged surface: 490.766	Negative charged surface: 203.946	Volume: 379.25
Hydrophobic surface: 552.006	Hydrophilic surface: 142.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.