MMsINC Database Search


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

MMsINC code: MMs00862451

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H25NO4/c1-5-26-22(25)21-16(4)23(20-9-7-17(24)13-19(20)21)10-11-27-18-8-6-14(2)15(3)12-18/h6-9,12-13,24H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9137 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.02173	SlogP: 4.79426	Reactive groups: 0

Topological Properties
Globularity: 0.102156	Sterimol/B1: 2.13871	Sterimol/B2: 2.69649	Sterimol/B3: 5.79769
Sterimol/B4: 9.93603	Sterimol/L: 17.3211

Surface and Volume Properties
Accessible surface: 681.683	Positive charged surface: 420.941	Negative charged surface: 254.989	Volume: 367.875
Hydrophobic surface: 563.349	Hydrophilic surface: 118.334

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.