MMsINC Database Search


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

MMsINC code: MMs02577062

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1ccc(NC(=O)C(OC(=O)c2cc(OC)ccc2)C)cc1)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-16(28-23(26)17-7-6-10-21(15-17)27-2)22(25)24-18-11-13-20(14-12-18)29-19-8-4-3-5-9-19/h3-16H,1-2H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.281 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.92334	SlogP: 4.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0280707	Sterimol/B1: 2.22245	Sterimol/B2: 2.4255	Sterimol/B3: 5.07235
Sterimol/B4: 7.9517	Sterimol/L: 22.1553

Surface and Volume Properties
Accessible surface: 701.763	Positive charged surface: 423.35	Negative charged surface: 278.414	Volume: 373.25
Hydrophobic surface: 602.368	Hydrophilic surface: 99.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.