MMsINC Database Search


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

MMsINC code: MMs01653331

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OC(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)=O

InChI:

InChI=1/C25H21NO5/c1-29-17-12-13-19(22(14-17)30-2)25(28)31-24(16-8-4-3-5-9-16)23(27)20-15-26-21-11-7-6-10-18(20)21/h3-15,24,26H,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.105 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.02442	SlogP: 5.0616	Reactive groups: 0

Topological Properties
Globularity: 0.131941	Sterimol/B1: 2.89574	Sterimol/B2: 4.30593	Sterimol/B3: 6.01696
Sterimol/B4: 8.86157	Sterimol/L: 18.5499

Surface and Volume Properties
Accessible surface: 699.569	Positive charged surface: 435.703	Negative charged surface: 258.115	Volume: 395.125
Hydrophobic surface: 598.442	Hydrophilic surface: 101.127

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

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.