MMsINC Database Search


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MMsINC code: MMs01526037

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1cc(ccc1)C(OCC(=O)NCc1ccccc1OC)=O)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-27-21-13-6-5-8-18(21)15-24-22(25)16-28-23(26)17-9-7-12-20(14-17)29-19-10-3-2-4-11-19/h2-14H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.196 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.54017	SlogP: 4.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0517265	Sterimol/B1: 2.18431	Sterimol/B2: 3.46156	Sterimol/B3: 6.11895
Sterimol/B4: 6.51206	Sterimol/L: 21.1063

Surface and Volume Properties
Accessible surface: 716.03	Positive charged surface: 444.547	Negative charged surface: 271.483	Volume: 375.875
Hydrophobic surface: 621.209	Hydrophilic surface: 94.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.