MMsINC Database Search


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

MMsINC code: MMs01562105

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(cc(C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C23H21NO5/c1-14-10-19-17(12-22(26)29-20(19)11-15(14)2)13-28-23(27)16-5-7-18(8-6-16)24-9-3-4-21(24)25/h5-8,10-12H,3-4,9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.717 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.23313	SlogP: 3.58964	Reactive groups: 0

Topological Properties
Globularity: 0.00645851	Sterimol/B1: 2.27832	Sterimol/B2: 2.62669	Sterimol/B3: 2.98212
Sterimol/B4: 8.00224	Sterimol/L: 21.0839

Surface and Volume Properties
Accessible surface: 659.957	Positive charged surface: 384.173	Negative charged surface: 275.784	Volume: 368
Hydrophobic surface: 516.09	Hydrophilic surface: 143.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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.