MMsINC Database Search


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MMsINC code: MMs02341402

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)=20.8333 kcal/mol

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

Topological Properties
Globularity: 0.151401	Sterimol/B1: 3.47856	Sterimol/B2: 3.56515	Sterimol/B3: 3.8229
Sterimol/B4: 5.58144	Sterimol/L: 12.7192

Surface and Volume Properties
Accessible surface: 454.73	Positive charged surface: 246.412	Negative charged surface: 208.318	Volume: 227.625
Hydrophobic surface: 281.176	Hydrophilic surface: 173.554

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:

MMs02341401
NCID-ZINC01715570