MMsINC Database Search


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MMsINC code: MMs00090837

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O1CCC(CC1)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H14O3/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7501 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -2.12034	SlogP: 0.4847	Reactive groups: 0

Topological Properties
Globularity: 0.148396	Sterimol/B1: 3.0637	Sterimol/B2: 3.60337	Sterimol/B3: 3.65925
Sterimol/B4: 4.60878	Sterimol/L: 11.3512

Surface and Volume Properties
Accessible surface: 388.799	Positive charged surface: 239.045	Negative charged surface: 149.754	Volume: 199.375
Hydrophobic surface: 313.745	Hydrophilic surface: 75.054

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:

MMs00090836
ASINEX-ZINC00198763