MMsINC Database Search


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MMsINC code: MMs01224859

Type: Tautomer
Formula: C₁₁H₁₃O₃-

SMILES:

O(CC)c1ccccc1CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4307 kcal/mol

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

Topological Properties
Globularity: 0.103352	Sterimol/B1: 2.75228	Sterimol/B2: 3.13898	Sterimol/B3: 3.25109
Sterimol/B4: 7.49915	Sterimol/L: 10.4402

Surface and Volume Properties
Accessible surface: 415.283	Positive charged surface: 248.243	Negative charged surface: 167.04	Volume: 194.125
Hydrophobic surface: 294.335	Hydrophilic surface: 120.948

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:

MMs01224858
ENAMINE-ZINC00129382