MMsINC Database Search


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

MMsINC code: MMs00866129

Type: Neutral
Formula: C₂₅H₂₇NO₅

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C1C(=CN(C=C1C(OC)=O)C(C)C)C(OC)=O

InChI:

InChI=1/C25H27NO5/c1-17(2)26-14-21(24(27)29-3)23(22(15-26)25(28)30-4)19-11-8-12-20(13-19)31-16-18-9-6-5-7-10-18/h5-15,17,23H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8353 kcal/mol

Physical Properties
Molecular Weight: 421.493 g/mol	logS: -5.19456	SlogP: 4.4534	Reactive groups: 0

Topological Properties
Globularity: 0.134312	Sterimol/B1: 4.62715	Sterimol/B2: 5.13091	Sterimol/B3: 5.31477
Sterimol/B4: 6.62996	Sterimol/L: 19.3713

Surface and Volume Properties
Accessible surface: 730.664	Positive charged surface: 487.796	Negative charged surface: 242.867	Volume: 416.625
Hydrophobic surface: 618.177	Hydrophilic surface: 112.487

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.