MMsINC Database Search


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MMsINC code: MMs01058828

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c3CN(COc3ccc2C2=C(CCC2)C1=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H21NO5/c1-2-27-22(25)14-6-8-15(9-7-14)24-12-19-20(28-13-24)11-10-17-16-4-3-5-18(16)23(26)29-21(17)19/h6-11H,2-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.502 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.8405	SlogP: 4.3427	Reactive groups: 0

Topological Properties
Globularity: 0.013621	Sterimol/B1: 2.30414	Sterimol/B2: 2.56307	Sterimol/B3: 3.2684
Sterimol/B4: 8.04859	Sterimol/L: 20.138

Surface and Volume Properties
Accessible surface: 656.836	Positive charged surface: 428.79	Negative charged surface: 228.045	Volume: 362.375
Hydrophobic surface: 512.346	Hydrophilic surface: 144.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.