MMsINC Database Search


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

MMsINC code: MMs01433603

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1cc(ccc1)\C=C\C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C21H21NO6/c1-3-27-21(25)17-9-4-5-10-18(17)22-19(23)14-28-20(24)12-11-15-7-6-8-16(13-15)26-2/h4-13H,3,14H2,1-2H3,(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.954 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -5.02818	SlogP: 3.067	Reactive groups: 0

Topological Properties
Globularity: 0.0160394	Sterimol/B1: 2.49533	Sterimol/B2: 2.56287	Sterimol/B3: 4.36508
Sterimol/B4: 8.87824	Sterimol/L: 23.1208

Surface and Volume Properties
Accessible surface: 711.235	Positive charged surface: 451.622	Negative charged surface: 259.613	Volume: 362.875
Hydrophobic surface: 569.222	Hydrophilic surface: 142.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.