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MMsINC code: MMs02341398

Type: Ionized
Formula: C₁₃H₁₅O₄-

SMILES:

OC(=O)CC(C(C)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C13H16O4/c1-8-3-5-10(6-4-8)9(2)11(13(16)17)7-12(14)15/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3971 kcal/mol

Physical Properties
Molecular Weight: 235.259 g/mol	logS: -2.29958	SlogP: 0.93932	Reactive groups: 0

Topological Properties
Globularity: 0.136251	Sterimol/B1: 3.31237	Sterimol/B2: 3.68056	Sterimol/B3: 4.22571
Sterimol/B4: 4.97003	Sterimol/L: 13.5934

Surface and Volume Properties
Accessible surface: 449.876	Positive charged surface: 244.892	Negative charged surface: 204.984	Volume: 229.125
Hydrophobic surface: 282.117	Hydrophilic surface: 167.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02341397
NCID-ZINC01715568