MMsINC Database Search


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

MMsINC code: MMs01547673

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C24H21NO5/c1-29-21-9-5-6-17(14-21)15-25-22(26)16-30-24(28)20-12-10-19(11-13-20)23(27)18-7-3-2-4-8-18/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)=123.157 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.83027	SlogP: 3.6658	Reactive groups: 0

Topological Properties
Globularity: 0.0265305	Sterimol/B1: 2.43519	Sterimol/B2: 4.43485	Sterimol/B3: 5.90745
Sterimol/B4: 5.94813	Sterimol/L: 23.3431

Surface and Volume Properties
Accessible surface: 720.667	Positive charged surface: 434.255	Negative charged surface: 286.413	Volume: 383.75
Hydrophobic surface: 579.817	Hydrophilic surface: 140.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.