MMsINC Database Search


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

MMsINC code: MMs02356894

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)C(C(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)C

InChI:

InChI=1/C23H21NO5/c1-16(17-10-14-21(28-2)15-11-17)22(18-6-4-3-5-7-18)29-23(25)19-8-12-20(13-9-19)24(26)27/h3-16,22H,1-2H3/t16-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.071 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.40626	SlogP: 5.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0996957	Sterimol/B1: 1.99262	Sterimol/B2: 2.95796	Sterimol/B3: 5.34478
Sterimol/B4: 8.8019	Sterimol/L: 19.7934

Surface and Volume Properties
Accessible surface: 661.317	Positive charged surface: 364.194	Negative charged surface: 297.124	Volume: 374.125
Hydrophobic surface: 524.186	Hydrophilic surface: 137.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.