MMsINC Database Search


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

MMsINC code: MMs02249511

Type: Ionized
Formula: C₁₆H₁₉O₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C16H20O5/c1-19-13-8-10(9-14(20-2)15(13)21-3)11-6-4-5-7-12(11)16(17)18/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,17,18)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7789 kcal/mol

Physical Properties
Molecular Weight: 291.323 g/mol	logS: -2.19033	SlogP: 1.5121	Reactive groups: 0

Topological Properties
Globularity: 0.148652	Sterimol/B1: 2.16123	Sterimol/B2: 3.53499	Sterimol/B3: 5.20323
Sterimol/B4: 9.50805	Sterimol/L: 14.1501

Surface and Volume Properties
Accessible surface: 524.632	Positive charged surface: 398.155	Negative charged surface: 126.477	Volume: 282.875
Hydrophobic surface: 411.528	Hydrophilic surface: 113.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02249510
NCID-ZINC01595187