MMsINC Database Search


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MMsINC code: MMs00022706

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

O=C(CCCCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H18O3/c15-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0383 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -3.1439	SlogP: 1.9598	Reactive groups: 0

Topological Properties
Globularity: 0.0149908	Sterimol/B1: 2.37889	Sterimol/B2: 2.38028	Sterimol/B3: 3.43323
Sterimol/B4: 4.55788	Sterimol/L: 18.1774

Surface and Volume Properties
Accessible surface: 498.434	Positive charged surface: 299.886	Negative charged surface: 198.548	Volume: 241.375
Hydrophobic surface: 369.351	Hydrophilic surface: 129.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00022705
ALFAAESAR-ZINC02168376