MMsINC Database Search


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

MMsINC code: MMs00526216

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O(CCn1c2c(cc(O)c3c2cccc3)c(C(OC)=O)c1C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C26H27NO4/c1-15-12-16(2)25(17(3)13-15)31-11-10-27-18(4)23(26(29)30-5)21-14-22(28)19-8-6-7-9-20(19)24(21)27/h6-9,12-14,28H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.982 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -6.41942	SlogP: 5.86578	Reactive groups: 0

Topological Properties
Globularity: 0.105604	Sterimol/B1: 2.1901	Sterimol/B2: 5.28145	Sterimol/B3: 5.83014
Sterimol/B4: 7.94676	Sterimol/L: 17.0892

Surface and Volume Properties
Accessible surface: 685.479	Positive charged surface: 425.357	Negative charged surface: 245.075	Volume: 415.875
Hydrophobic surface: 597.358	Hydrophilic surface: 88.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.