MMsINC Database Search


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

MMsINC code: MMs01877636

Type: Ionized
Formula: C₁₅H₁₅O₅-

SMILES:

O1c2c(ccc(OC(C)C)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C15H16O5/c1-8(2)19-10-4-5-11-9(3)12(7-14(16)17)15(18)20-13(11)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1063 kcal/mol

Physical Properties
Molecular Weight: 275.28 g/mol	logS: -3.954	SlogP: 1.3063	Reactive groups: 0

Topological Properties
Globularity: 0.0506937	Sterimol/B1: 2.44202	Sterimol/B2: 3.1391	Sterimol/B3: 3.49346
Sterimol/B4: 6.50503	Sterimol/L: 15.5907

Surface and Volume Properties
Accessible surface: 491.805	Positive charged surface: 280.208	Negative charged surface: 211.598	Volume: 258.25
Hydrophobic surface: 316.882	Hydrophilic surface: 174.923

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:

MMs01877635
IBS-ZINC04045927