MMsINC Database Search


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

MMsINC code: MMs00650503

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)Cc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C24H21NO5/c1-2-29-23(27)19-14-12-17(13-15-19)16-30-24(28)20-10-6-7-11-21(20)25-22(26)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.406 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.21344	SlogP: 4.739	Reactive groups: 0

Topological Properties
Globularity: 0.0338854	Sterimol/B1: 2.07971	Sterimol/B2: 5.23398	Sterimol/B3: 5.50836
Sterimol/B4: 6.95747	Sterimol/L: 22.2805

Surface and Volume Properties
Accessible surface: 721.505	Positive charged surface: 429.464	Negative charged surface: 292.041	Volume: 386.375
Hydrophobic surface: 599.361	Hydrophilic surface: 122.144

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.