MMsINC Database Search


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

MMsINC code: MMs01329862

Type: Ionized
Formula: C₂₂H₂₅O₄-

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)c1ccc(cc1OCC)\C=C\C(=O)[O-]

InChI:

InChI=1/C22H26O4/c1-5-25-20-14-16(9-13-21(23)24)8-12-19(20)26-15-17-6-10-18(11-7-17)22(2,3)4/h6-14H,5,15H2,1-4H3,(H,23,24)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6078 kcal/mol

Physical Properties
Molecular Weight: 353.438 g/mol	logS: -6.336	SlogP: 3.9913	Reactive groups: 0

Topological Properties
Globularity: 0.0424467	Sterimol/B1: 2.4674	Sterimol/B2: 3.59604	Sterimol/B3: 3.77019
Sterimol/B4: 8.36803	Sterimol/L: 20.2815

Surface and Volume Properties
Accessible surface: 690.781	Positive charged surface: 427.167	Negative charged surface: 263.614	Volume: 367.625
Hydrophobic surface: 501.986	Hydrophilic surface: 188.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01329861
ENAMINE-ZINC03249585