MMsINC Database Search


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

MMsINC code: MMs00424101

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CN1c2c(cc(cc2C)C)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C22H25NO5/c1-13-8-14(2)20-17(9-13)22(26,11-15(3)24)21(25)23(20)12-16-6-7-18(27-4)19(10-16)28-5/h6-10,26H,11-12H2,1-5H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.6 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -4.12452	SlogP: 3.61204	Reactive groups: 1

Topological Properties
Globularity: 0.197768	Sterimol/B1: 3.07597	Sterimol/B2: 3.70915	Sterimol/B3: 5.79091
Sterimol/B4: 8.89157	Sterimol/L: 15.9544

Surface and Volume Properties
Accessible surface: 629.683	Positive charged surface: 443.487	Negative charged surface: 186.196	Volume: 369.75
Hydrophobic surface: 532.637	Hydrophilic surface: 97.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.