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NCID-ZINC04963826

MMsINC code: MMs02420472

Type: Ionized
Formula: C₂₈H₂₈NO₄+

SMILES:

O1c2cc(ccc2OC1)\C=C(\C(=O)c1ccc(OCC[NH+]2CCCC2)cc1)/c1ccccc1

InChI:

InChI=1/C28H27NO4/c30-28(23-9-11-24(12-10-23)31-17-16-29-14-4-5-15-29)25(22-6-2-1-3-7-22)18-21-8-13-26-27(19-21)33-20-32-26/h1-3,6-13,18-19H,4-5,14-17,20H2/p+1/b25-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.945 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 442.535 g/mol	logS: -6.17236	SlogP: 3.8963	Reactive groups: 1

Topological Properties
Globularity: 0.0714958	Sterimol/B1: 2.55364	Sterimol/B2: 3.58044	Sterimol/B3: 5.07379
Sterimol/B4: 12.9385	Sterimol/L: 17.8229

Surface and Volume Properties
Accessible surface: 767.033	Positive charged surface: 528.069	Negative charged surface: 238.964	Volume: 442.5
Hydrophobic surface: 667.951	Hydrophilic surface: 99.082

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

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Parent related molecule:

MMs02420471
NCID-ZINC04963826