MMsINC Database Search


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

NCID-ZINC01568915

MMsINC code: MMs02229646

Type: Ionized
Formula: C₂₂H₂₈NO₅+

SMILES:

O(C(=O)c1cc(OC)c(OC)c(OC)c1)C1c2c(CCC1[NH+](C)C)cccc2

InChI:

InChI=1/C22H27NO5/c1-23(2)17-11-10-14-8-6-7-9-16(14)20(17)28-22(24)15-12-18(25-3)21(27-5)19(13-15)26-4/h6-9,12-13,17,20H,10-11H2,1-5H3/p+1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.661 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.468 g/mol	logS: -3.94479	SlogP: 2.16527	Reactive groups: 0

Topological Properties
Globularity: 0.0926046	Sterimol/B1: 2.70117	Sterimol/B2: 2.70258	Sterimol/B3: 4.60627
Sterimol/B4: 9.45901	Sterimol/L: 15.5568

Surface and Volume Properties
Accessible surface: 664.211	Positive charged surface: 542.933	Negative charged surface: 121.278	Volume: 385.375
Hydrophobic surface: 593.782	Hydrophilic surface: 70.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs02229645
NCID-ZINC01568915