MMsINC Database Search


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MMsINC code: MMs01316530

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C23H21NO5/c1-27-19-13-11-18(12-14-19)24-22(25)16-29-23(26)20-9-5-6-10-21(20)28-15-17-7-3-2-4-8-17/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)=125.373 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.6317	SlogP: 4.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0241713	Sterimol/B1: 3.33603	Sterimol/B2: 4.01799	Sterimol/B3: 5.45239
Sterimol/B4: 7.40799	Sterimol/L: 20.918

Surface and Volume Properties
Accessible surface: 707.93	Positive charged surface: 446.192	Negative charged surface: 261.738	Volume: 374.75
Hydrophobic surface: 615.069	Hydrophilic surface: 92.861

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.