MMsINC Database Search


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MMsINC code: MMs02323065

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

Oc1ccc(cc1)CCCCCC(=O)[O-]

InChI:

InChI=1/C12H16O3/c13-11-8-6-10(7-9-11)4-2-1-3-5-12(14)15/h6-9,13H,1-5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0436 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.74183	SlogP: 1.24497	Reactive groups: 0

Topological Properties
Globularity: 0.0646014	Sterimol/B1: 2.44351	Sterimol/B2: 3.22583	Sterimol/B3: 4.04685
Sterimol/B4: 4.89863	Sterimol/L: 16.0763

Surface and Volume Properties
Accessible surface: 450.788	Positive charged surface: 274.784	Negative charged surface: 176.004	Volume: 210
Hydrophobic surface: 304.497	Hydrophilic surface: 146.291

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:

MMs02323064
NCID-ZINC01690863