MMsINC Database Search


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

MMsINC code: MMs01757346

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

O(CC(OCC)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C24H27NO6/c1-5-28-18-10-8-17(9-11-18)25-16(4)23(24(27)30-7-3)20-14-19(12-13-21(20)25)31-15-22(26)29-6-2/h8-14H,5-7,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.25 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.57833	SlogP: 4.45622	Reactive groups: 1

Topological Properties
Globularity: 0.0336357	Sterimol/B1: 2.27224	Sterimol/B2: 3.57154	Sterimol/B3: 3.94489
Sterimol/B4: 13.6968	Sterimol/L: 21.0457

Surface and Volume Properties
Accessible surface: 785.909	Positive charged surface: 512.974	Negative charged surface: 267.699	Volume: 418.375
Hydrophobic surface: 617.354	Hydrophilic surface: 168.555

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.