MMsINC Database Search


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MMsINC code: MMs00004016

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(C)c1cc(ccc1OC)CCC(=O)[O-]

InChI:

InChI=1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2273 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -1.65888	SlogP: 0.38627	Reactive groups: 0

Topological Properties
Globularity: 0.0640461	Sterimol/B1: 2.59148	Sterimol/B2: 3.01769	Sterimol/B3: 3.06465
Sterimol/B4: 6.96951	Sterimol/L: 13.7225

Surface and Volume Properties
Accessible surface: 436.094	Positive charged surface: 305.188	Negative charged surface: 130.906	Volume: 201.5
Hydrophobic surface: 324.113	Hydrophilic surface: 111.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00004015
ACROSORGANICS-ZINC00106688