MMsINC Database Search


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MMsINC code: MMs03625433

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(CC(=O)c1c2c(n(c1)CCOc1ccc(OC)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H23NO4/c1-28-19-11-13-21(14-12-19)29-16-15-26-17-23(22-9-5-6-10-24(22)26)25(27)18-30-20-7-3-2-4-8-20/h2-14,17H,15-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.719 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -5.61352	SlogP: 5.257	Reactive groups: 0

Topological Properties
Globularity: 0.0777748	Sterimol/B1: 1.969	Sterimol/B2: 3.13937	Sterimol/B3: 6.65539
Sterimol/B4: 10.2494	Sterimol/L: 19.834

Surface and Volume Properties
Accessible surface: 724.169	Positive charged surface: 438.344	Negative charged surface: 280.192	Volume: 394.5
Hydrophobic surface: 658.112	Hydrophilic surface: 66.057

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.