MMsINC Database Search


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

MMsINC code: MMs00990093

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H21NO4/c1-3-4-16-5-14-21(24-15-16)17-6-8-19(9-7-17)23(26)28-20-12-10-18(11-13-20)22(25)27-2/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.127 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.20862	SlogP: 4.70687	Reactive groups: 0

Topological Properties
Globularity: 0.0184013	Sterimol/B1: 3.10747	Sterimol/B2: 3.52762	Sterimol/B3: 3.79216
Sterimol/B4: 3.79303	Sterimol/L: 24.4746

Surface and Volume Properties
Accessible surface: 693.649	Positive charged surface: 438.484	Negative charged surface: 249.702	Volume: 369.75
Hydrophobic surface: 585.206	Hydrophilic surface: 108.443

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.