MMsINC Database Search


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

PUBCHEM-ZINC05760508

MMsINC code: MMs03373920

Type: Ionized
Formula: C₂₅H₂₆NO₅+

SMILES:

O(C(=O)c1ccccc1)c1cc(ccc1OC(=O)c1ccccc1)C(O)C[NH2+]C(C)C

InChI:

InChI=1/C25H25NO5/c1-17(2)26-16-21(27)20-13-14-22(30-24(28)18-9-5-3-6-10-18)23(15-20)31-25(29)19-11-7-4-8-12-19/h3-15,17,21,26-27H,16H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.762 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.485 g/mol	logS: -5.78099	SlogP: 3.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0738964	Sterimol/B1: 3.8819	Sterimol/B2: 4.41909	Sterimol/B3: 5.52016
Sterimol/B4: 6.32665	Sterimol/L: 19.2562

Surface and Volume Properties
Accessible surface: 737.781	Positive charged surface: 447.595	Negative charged surface: 290.186	Volume: 416
Hydrophobic surface: 589.627	Hydrophilic surface: 148.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03373919
PUBCHEM-ZINC05760508