MMsINC Database Search


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

MMsINC code: MMs01440567

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)c1ccccc1C

InChI:

InChI=1/C24H23NO4/c1-18-10-8-9-15-21(18)28-17-23(27)29-16-22(26)25-24(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-15,24H,16-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7943 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.71227	SlogP: 3.91832	Reactive groups: 1

Topological Properties
Globularity: 0.0590538	Sterimol/B1: 3.2461	Sterimol/B2: 3.27536	Sterimol/B3: 5.5259
Sterimol/B4: 7.64979	Sterimol/L: 20.1263

Surface and Volume Properties
Accessible surface: 716.739	Positive charged surface: 414.034	Negative charged surface: 302.704	Volume: 385.375
Hydrophobic surface: 636.244	Hydrophilic surface: 80.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.