MMsINC Database Search


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

PUBCHEM-ZINC05732678

MMsINC code: MMs03363937

Type: Ionized
Formula: C₂₅H₂₈NO₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)C1[NH+](CC(O)c2c1ccc(O)c2)Cc1ccccc1

InChI:

InChI=1/C25H27NO5/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16/h4-13,21,24,27-28H,14-15H2,1-3H3/p+1/t21-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.417 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.501 g/mol	logS: -4.47679	SlogP: 3.0969	Reactive groups: 0

Topological Properties
Globularity: 0.3171	Sterimol/B1: 2.0067	Sterimol/B2: 2.34161	Sterimol/B3: 9.13877
Sterimol/B4: 10.7836	Sterimol/L: 15.3773

Surface and Volume Properties
Accessible surface: 706.059	Positive charged surface: 519.993	Negative charged surface: 186.066	Volume: 418.5
Hydrophobic surface: 587.736	Hydrophilic surface: 118.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03363936
PUBCHEM-ZINC05732678