MMsINC Database Search


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MMsINC code: MMs02258175

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(CC)c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C11H14O3/c1-2-14-10-5-3-4-9(8-10)6-7-11(12)13/h3-5,8H,2,6-7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.21 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -1.93571	SlogP: 0.76777	Reactive groups: 0

Topological Properties
Globularity: 0.0531348	Sterimol/B1: 2.43208	Sterimol/B2: 3.0334	Sterimol/B3: 3.12829
Sterimol/B4: 6.36682	Sterimol/L: 13.7614

Surface and Volume Properties
Accessible surface: 421.219	Positive charged surface: 252.947	Negative charged surface: 168.272	Volume: 194.5
Hydrophobic surface: 296.092	Hydrophilic surface: 125.127

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:

MMs02258174
NCID-ZINC01606138