MMsINC Database Search


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MMsINC code: MMs02849501

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

Oc1ccc(cc1)C(CC)C(=O)[O-]

InChI:

InChI=1/C10H12O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9,11H,2H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5423 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -2.03124	SlogP: 0.6357	Reactive groups: 0

Topological Properties
Globularity: 0.142475	Sterimol/B1: 2.47243	Sterimol/B2: 3.63573	Sterimol/B3: 3.80267
Sterimol/B4: 5.28999	Sterimol/L: 11.6431

Surface and Volume Properties
Accessible surface: 377.124	Positive charged surface: 207.659	Negative charged surface: 169.464	Volume: 174.625
Hydrophobic surface: 234.595	Hydrophilic surface: 142.529

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:

MMs02849500
PUBCHEM-ZINC02011469