MMsINC Database Search


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

MMsINC code: MMs00930328

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(c1cc(ccc1C(C)C)C)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C21H25NO4/c1-14(2)18-12-7-15(3)13-19(18)26-17-10-8-16(9-11-17)22-20(23)5-4-6-21(24)25/h7-14H,4-6H2,1-3H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1403 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.99596	SlogP: 5.10412	Reactive groups: 0

Topological Properties
Globularity: 0.0560732	Sterimol/B1: 2.1372	Sterimol/B2: 3.94357	Sterimol/B3: 4.55332
Sterimol/B4: 8.16677	Sterimol/L: 20.1481

Surface and Volume Properties
Accessible surface: 673.149	Positive charged surface: 440.771	Negative charged surface: 232.378	Volume: 355.75
Hydrophobic surface: 490.97	Hydrophilic surface: 182.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00930329
CHEMDIV-ZINC04168026