MMsINC Database Search


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MMsINC code: MMs01416163

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C20H23NO7/c1-24-14-9-8-13(10-17(14)27-4)11-21-18(22)12-28-20(23)19-15(25-2)6-5-7-16(19)26-3/h5-10H,11-12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.658 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -3.9086	SlogP: 2.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0255309	Sterimol/B1: 2.32533	Sterimol/B2: 3.52684	Sterimol/B3: 3.87709
Sterimol/B4: 9.54039	Sterimol/L: 20.4549

Surface and Volume Properties
Accessible surface: 716.887	Positive charged surface: 545.707	Negative charged surface: 171.179	Volume: 366
Hydrophobic surface: 598.275	Hydrophilic surface: 118.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.