MMsINC Database Search


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MMsINC code: MMs02792404

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

O(CC)c1ccc(cc1)-c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C17H18O3/c1-2-20-16-9-7-14(8-10-16)15-5-3-4-13(12-15)6-11-17(18)19/h3-5,7-10,12H,2,6,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5156 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.36209	SlogP: 2.43477	Reactive groups: 0

Topological Properties
Globularity: 0.0346167	Sterimol/B1: 2.83102	Sterimol/B2: 3.04779	Sterimol/B3: 4.07897
Sterimol/B4: 6.02665	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 542.546	Positive charged surface: 318.546	Negative charged surface: 218.545	Volume: 274.25
Hydrophobic surface: 415.749	Hydrophilic surface: 126.797

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:

MMs02792403
PUBCHEM-ZINC01259510