MMsINC Database Search


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MMsINC code: MMs01178927

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O1c2c(OC1)cccc2CN(Cc1ccccc1)C(=O)CCc1cc2OCOc2cc1

InChI:

InChI=1/C25H23NO5/c27-24(12-10-18-9-11-21-23(13-18)30-16-28-21)26(14-19-5-2-1-3-6-19)15-20-7-4-8-22-25(20)31-17-29-22/h1-9,11,13H,10,12,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.263 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -4.81441	SlogP: 4.83837	Reactive groups: 0

Topological Properties
Globularity: 0.0906448	Sterimol/B1: 2.51099	Sterimol/B2: 3.48199	Sterimol/B3: 4.07369
Sterimol/B4: 11.4367	Sterimol/L: 16.5223

Surface and Volume Properties
Accessible surface: 677.617	Positive charged surface: 436.61	Negative charged surface: 241.006	Volume: 396.625
Hydrophobic surface: 552.825	Hydrophilic surface: 124.792

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: 0

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Ions/Tautomers related molecules: no related molecules available.