MMsINC Database Search


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

MMsINC code: MMs01782348

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O1c2c(ccc(OCC(=O)Nc3cc(ccc3)C(=O)C)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C22H21NO5/c1-12-13(2)22(26)28-21-14(3)19(9-8-18(12)21)27-11-20(25)23-17-7-5-6-16(10-17)15(4)24/h5-10H,11H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.025 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.6379	SlogP: 3.92752	Reactive groups: 0

Topological Properties
Globularity: 0.0148622	Sterimol/B1: 2.57753	Sterimol/B2: 2.86558	Sterimol/B3: 3.87274
Sterimol/B4: 6.48397	Sterimol/L: 20.0643

Surface and Volume Properties
Accessible surface: 661.275	Positive charged surface: 390.882	Negative charged surface: 270.393	Volume: 357.5
Hydrophobic surface: 518.149	Hydrophilic surface: 143.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.