MMsINC Database Search


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

MMsINC code: MMs01344873

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C24H21NO5/c1-29-23(27)20-13-7-8-14-21(20)25-22(26)16-30-24(28)19-12-6-5-11-18(19)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.746 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.26115	SlogP: 3.85947	Reactive groups: 0

Topological Properties
Globularity: 0.0274727	Sterimol/B1: 1.969	Sterimol/B2: 2.54376	Sterimol/B3: 4.35009
Sterimol/B4: 9.34978	Sterimol/L: 20.2436

Surface and Volume Properties
Accessible surface: 708.033	Positive charged surface: 445.854	Negative charged surface: 262.179	Volume: 385
Hydrophobic surface: 616.162	Hydrophilic surface: 91.871

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.