MMsINC Database Search


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

MMsINC code: MMs01462386

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O)c1c(C)c(ccc1C)C

InChI:

InChI=1/C22H23NO4/c1-5-6-11-23-20(24)17-10-9-16(12-18(17)21(23)25)22(26)27-19-14(3)8-7-13(2)15(19)4/h7-10,12H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4198 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.88785	SlogP: 4.22716	Reactive groups: 0

Topological Properties
Globularity: 0.0451082	Sterimol/B1: 3.26245	Sterimol/B2: 3.94604	Sterimol/B3: 5.21415
Sterimol/B4: 5.45549	Sterimol/L: 20.2723

Surface and Volume Properties
Accessible surface: 653.528	Positive charged surface: 398.461	Negative charged surface: 255.066	Volume: 360.125
Hydrophobic surface: 531.46	Hydrophilic surface: 122.068

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.