MMsINC Database Search


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MMsINC code: MMs02874814

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

OCCCc1ccccc1-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0645 kcal/mol

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

Topological Properties
Globularity: 0.0888747	Sterimol/B1: 3.30901	Sterimol/B2: 3.4472	Sterimol/B3: 3.7981
Sterimol/B4: 8.3306	Sterimol/L: 15.783

Surface and Volume Properties
Accessible surface: 551.169	Positive charged surface: 317.665	Negative charged surface: 232.667	Volume: 291.75
Hydrophobic surface: 372.165	Hydrophilic surface: 179.004

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:

MMs02874813
PUBCHEM-ZINC02135427