MMsINC Database Search


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MMsINC code: MMs02791590

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OCCc1ccccc1-c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C17H18O3/c18-11-10-14-5-1-2-7-16(14)15-6-3-4-13(12-15)8-9-17(19)20/h1-7,12,18H,8-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.301 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -3.81699	SlogP: 1.57084	Reactive groups: 0

Topological Properties
Globularity: 0.21912	Sterimol/B1: 3.01336	Sterimol/B2: 3.50071	Sterimol/B3: 6.29127
Sterimol/B4: 7.03785	Sterimol/L: 14.146

Surface and Volume Properties
Accessible surface: 515.125	Positive charged surface: 299.774	Negative charged surface: 214.494	Volume: 274.625
Hydrophobic surface: 371.602	Hydrophilic surface: 143.523

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02791589
PUBCHEM-ZINC01257276