MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01637043

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C23H23NO5/c1-14(2)18-11-19-17(10-21(25)29-20(19)9-15(18)3)13-28-22(26)12-24-23(27)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.021 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -7.10751	SlogP: 3.39402	Reactive groups: 1

Topological Properties
Globularity: 0.0158828	Sterimol/B1: 3.59148	Sterimol/B2: 3.63496	Sterimol/B3: 5.08701
Sterimol/B4: 7.08204	Sterimol/L: 20.7596

Surface and Volume Properties
Accessible surface: 692.679	Positive charged surface: 402.507	Negative charged surface: 290.172	Volume: 378.625
Hydrophobic surface: 496.851	Hydrophilic surface: 195.828

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.