MMsINC Database Search


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

MMsINC code: MMs00669917

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C)cc1)Cc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.705 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.36015	SlogP: 4.65732	Reactive groups: 0

Topological Properties
Globularity: 0.0221474	Sterimol/B1: 3.46546	Sterimol/B2: 3.56175	Sterimol/B3: 3.74145
Sterimol/B4: 7.14675	Sterimol/L: 24.026

Surface and Volume Properties
Accessible surface: 728.858	Positive charged surface: 439.184	Negative charged surface: 289.674	Volume: 389.25
Hydrophobic surface: 609.185	Hydrophilic surface: 119.673

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.