MMsINC Database Search


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MMsINC code: MMs02874208

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OCCCc1cc(ccc1)-c1ccc(cc1)CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1943 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -4.13684	SlogP: 1.57084	Reactive groups: 0

Topological Properties
Globularity: 0.067905	Sterimol/B1: 2.54937	Sterimol/B2: 3.45799	Sterimol/B3: 3.64689
Sterimol/B4: 6.92018	Sterimol/L: 16.3372

Surface and Volume Properties
Accessible surface: 535.49	Positive charged surface: 312.139	Negative charged surface: 218.793	Volume: 273.625
Hydrophobic surface: 399.267	Hydrophilic surface: 136.223

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:

MMs02874207
PUBCHEM-ZINC02127690