MMsINC Database Search


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

MMsINC code: MMs02830724

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CCCC)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C22H25NO4/c1-3-5-16-27-18-13-10-17(11-14-18)12-15-21(24)23-20-9-7-6-8-19(20)22(25)26-4-2/h6-15H,3-5,16H2,1-2H3,(H,23,24)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2616 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.66421	SlogP: 4.6941	Reactive groups: 0

Topological Properties
Globularity: 0.0128486	Sterimol/B1: 2.61529	Sterimol/B2: 3.31117	Sterimol/B3: 5.01895
Sterimol/B4: 7.39703	Sterimol/L: 21.0362

Surface and Volume Properties
Accessible surface: 724.363	Positive charged surface: 466.843	Negative charged surface: 257.52	Volume: 371.625
Hydrophobic surface: 604.66	Hydrophilic surface: 119.703

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.