MMsINC Database Search


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

MMsINC code: MMs00652034

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)COc2ccc(cc2)C(C)C)cc1OC

InChI:

InChI=1/C21H25NO6/c1-13(2)14-6-8-15(9-7-14)28-12-20(23)22-17-11-19(26-4)18(25-3)10-16(17)21(24)27-5/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.471 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -5.41854	SlogP: 3.6313	Reactive groups: 0

Topological Properties
Globularity: 0.0226078	Sterimol/B1: 2.52168	Sterimol/B2: 4.24238	Sterimol/B3: 5.56768
Sterimol/B4: 7.77093	Sterimol/L: 20.5329

Surface and Volume Properties
Accessible surface: 702.32	Positive charged surface: 531.354	Negative charged surface: 170.966	Volume: 371.875
Hydrophobic surface: 572.98	Hydrophilic surface: 129.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.