MMsINC Database Search


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MMsINC code: MMs02352366

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C)c1cc(ccc1)CCCC(=O)[O-]

InChI:

InChI=1/C11H14O3/c1-14-10-6-2-4-9(8-10)5-3-7-11(12)13/h2,4,6,8H,3,5,7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4651 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.12372	SlogP: 0.76777	Reactive groups: 0

Topological Properties
Globularity: 0.0667052	Sterimol/B1: 2.43585	Sterimol/B2: 3.4125	Sterimol/B3: 3.65228
Sterimol/B4: 5.64251	Sterimol/L: 14.3241

Surface and Volume Properties
Accessible surface: 419.76	Positive charged surface: 269.728	Negative charged surface: 150.032	Volume: 196.875
Hydrophobic surface: 312.282	Hydrophilic surface: 107.478

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:

MMs02352365
NCID-ZINC01729244