MMsINC Database Search


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MMsINC code: MMs01351743

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

o1cc(c2c1cc1CCCc1c2)CC(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C23H23NO5/c1-27-19-7-5-15(6-8-19)12-24-22(25)14-29-23(26)11-18-13-28-21-10-17-4-2-3-16(17)9-20(18)21/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5009 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -6.62528	SlogP: 3.59851	Reactive groups: 1

Topological Properties
Globularity: 0.0341156	Sterimol/B1: 2.65164	Sterimol/B2: 2.79436	Sterimol/B3: 4.71166
Sterimol/B4: 8.10696	Sterimol/L: 21.6386

Surface and Volume Properties
Accessible surface: 721.781	Positive charged surface: 486.613	Negative charged surface: 232.175	Volume: 374.75
Hydrophobic surface: 606.62	Hydrophilic surface: 115.161

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.