MMsINC Database Search


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

MMsINC code: MMs01310321

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-2-28-22-11-7-6-10-21(22)25-23(26)17-29-24(27)16-18-12-14-20(15-13-18)19-8-4-3-5-9-19/h3-15H,2,16-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.901 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.62848	SlogP: 4.47667	Reactive groups: 1

Topological Properties
Globularity: 0.0266154	Sterimol/B1: 2.094	Sterimol/B2: 3.71395	Sterimol/B3: 4.14342
Sterimol/B4: 8.935	Sterimol/L: 22.2586

Surface and Volume Properties
Accessible surface: 727.852	Positive charged surface: 437.655	Negative charged surface: 280.767	Volume: 384.75
Hydrophobic surface: 619.432	Hydrophilic surface: 108.42

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.