MMsINC Database Search


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MMsINC code: MMs01646194

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2cc(ccc2OC1)Cn1c(C)c(cc1C)C(=O)COc1ccccc1OC

InChI:

InChI=1/C23H23NO5/c1-15-10-18(19(25)13-27-21-7-5-4-6-20(21)26-3)16(2)24(15)12-17-8-9-22-23(11-17)29-14-28-22/h4-11H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.791 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -4.2719	SlogP: 4.41864	Reactive groups: 0

Topological Properties
Globularity: 0.0784047	Sterimol/B1: 2.33572	Sterimol/B2: 2.8268	Sterimol/B3: 6.41387
Sterimol/B4: 7.70892	Sterimol/L: 19.31

Surface and Volume Properties
Accessible surface: 673.176	Positive charged surface: 442.286	Negative charged surface: 230.89	Volume: 380.875
Hydrophobic surface: 557.694	Hydrophilic surface: 115.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.