MMsINC Database Search


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MMsINC code: MMs00880059

Type: Ionized
Formula: C₁₉H₂₃O₅-

SMILES:

O1c2c(ccc(OCC(=O)[O-])c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C19H24O5/c1-4-5-6-7-8-15-12(2)14-9-10-16(23-11-17(20)21)13(3)18(14)24-19(15)22/h9-10H,4-8,11H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1541 kcal/mol

Physical Properties
Molecular Weight: 331.388 g/mol	logS: -6.16159	SlogP: 2.78662	Reactive groups: 0

Topological Properties
Globularity: 0.0577035	Sterimol/B1: 3.02318	Sterimol/B2: 4.25077	Sterimol/B3: 4.76439
Sterimol/B4: 5.28336	Sterimol/L: 20.4755

Surface and Volume Properties
Accessible surface: 615.809	Positive charged surface: 390.403	Negative charged surface: 225.406	Volume: 328.375
Hydrophobic surface: 449.575	Hydrophilic surface: 166.234

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:

MMs00880058
CHEMDIV-ZINC02479765