MMsINC Database Search


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MMsINC code: MMs03293849

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O(c1cc(OCCNC(=O)c2cc(OC)c(OC)cc2)ccc1)c1ccccc1

InChI:

InChI=1/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.632 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.2592	SlogP: 4.3049	Reactive groups: 0

Topological Properties
Globularity: 0.114096	Sterimol/B1: 2.21601	Sterimol/B2: 2.48254	Sterimol/B3: 6.89456
Sterimol/B4: 8.40943	Sterimol/L: 18.6938

Surface and Volume Properties
Accessible surface: 721.977	Positive charged surface: 487.217	Negative charged surface: 234.76	Volume: 381.625
Hydrophobic surface: 660.024	Hydrophilic surface: 61.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.