MMsINC Database Search


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MMsINC code: MMs02386378

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1c2c(CC(C)C1CC(=O)[O-])cccc2

InChI:

InChI=1/C13H14O3/c1-8-6-9-4-2-3-5-10(9)13(16)11(8)7-12(14)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)/p-1/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9599 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.79879	SlogP: 0.81767	Reactive groups: 0

Topological Properties
Globularity: 0.0722106	Sterimol/B1: 2.48112	Sterimol/B2: 2.83046	Sterimol/B3: 3.69871
Sterimol/B4: 6.73838	Sterimol/L: 12.1549

Surface and Volume Properties
Accessible surface: 409.461	Positive charged surface: 226.195	Negative charged surface: 183.267	Volume: 209
Hydrophobic surface: 277.974	Hydrophilic surface: 131.487

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

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:

MMs02386377
NCID-ZINC04416609