MMsINC Database Search


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MMsINC code: MMs03373656

Type: Ionized
Formula: C₁₅H₁₉O₃-

SMILES:

O=C(CCCC(=O)[O-])c1ccc(cc1)CC(C)C

InChI:

InChI=1/C15H20O3/c1-11(2)10-12-6-8-13(9-7-12)14(16)4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8787 kcal/mol

Physical Properties
Molecular Weight: 247.314 g/mol	logS: -3.93127	SlogP: 1.98797	Reactive groups: 0

Topological Properties
Globularity: 0.0394666	Sterimol/B1: 2.36817	Sterimol/B2: 2.38605	Sterimol/B3: 4.1866
Sterimol/B4: 5.5317	Sterimol/L: 17.5674

Surface and Volume Properties
Accessible surface: 512.413	Positive charged surface: 316.462	Negative charged surface: 195.951	Volume: 256.25
Hydrophobic surface: 340.993	Hydrophilic surface: 171.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03373655
PUBCHEM-ZINC05760135