MMsINC Database Search


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MMsINC code: MMs02326810

Type: Ionized
Formula: C₁₇H₁₉O₅-

SMILES:

O(C(=O)C1CC=CCC1C(=O)[O-])CCOCc1ccccc1

InChI:

InChI=1/C17H20O5/c18-16(19)14-8-4-5-9-15(14)17(20)22-11-10-21-12-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,18,19)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9089 kcal/mol

Physical Properties
Molecular Weight: 303.334 g/mol	logS: -2.097	SlogP: 1.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0887178	Sterimol/B1: 3.17947	Sterimol/B2: 3.56548	Sterimol/B3: 4.06983
Sterimol/B4: 6.4171	Sterimol/L: 16.0357

Surface and Volume Properties
Accessible surface: 575.507	Positive charged surface: 359.564	Negative charged surface: 215.943	Volume: 292.5
Hydrophobic surface: 437.713	Hydrophilic surface: 137.794

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

MMs02326809
NCID-ZINC01695988