MMsINC Database Search


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MMsINC code: MMs02308692

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

OCC(CC)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H14O3/c1-2-11(8-12,10(13)14)9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8544 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.06521	SlogP: 0.0766	Reactive groups: 0

Topological Properties
Globularity: 0.193545	Sterimol/B1: 3.24881	Sterimol/B2: 4.10118	Sterimol/B3: 4.30921
Sterimol/B4: 4.95197	Sterimol/L: 11.2702

Surface and Volume Properties
Accessible surface: 377.64	Positive charged surface: 208.776	Negative charged surface: 168.864	Volume: 192.875
Hydrophobic surface: 259.194	Hydrophilic surface: 118.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02308691
NCID-ZINC01672665