MMsINC Database Search


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MMsINC code: MMs01406426

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(c1ccccc1C(OCC(=O)Nc1c(cccc1C)C)=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-16-9-8-10-17(2)22(16)24-21(25)15-27-23(26)19-13-6-7-14-20(19)28-18-11-4-3-5-12-18/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.021 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.86669	SlogP: 4.89124	Reactive groups: 0

Topological Properties
Globularity: 0.0478306	Sterimol/B1: 2.35566	Sterimol/B2: 3.9158	Sterimol/B3: 4.9655
Sterimol/B4: 6.46674	Sterimol/L: 20.3806

Surface and Volume Properties
Accessible surface: 666.368	Positive charged surface: 395.534	Negative charged surface: 270.834	Volume: 365.625
Hydrophobic surface: 601.505	Hydrophilic surface: 64.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.