MMsINC Database Search


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MMsINC code: MMs02875149

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

OCCCc1ccccc1-c1cc(ccc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C18H18O4/c19-10-4-8-14-6-1-2-9-16(14)15-7-3-5-13(11-15)12-17(20)18(21)22/h1-3,5-7,9,11,19H,4,8,10,12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7803 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.46819	SlogP: 1.13994	Reactive groups: 0

Topological Properties
Globularity: 0.185271	Sterimol/B1: 2.88771	Sterimol/B2: 3.09937	Sterimol/B3: 5.90908
Sterimol/B4: 8.46548	Sterimol/L: 14.413

Surface and Volume Properties
Accessible surface: 555.265	Positive charged surface: 320.542	Negative charged surface: 233.879	Volume: 291.875
Hydrophobic surface: 377.408	Hydrophilic surface: 177.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02875148
PUBCHEM-ZINC02135952