MMsINC Database Search


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MMsINC code: MMs02238794

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

OC(=O)C(C(C(C)c1ccccc1)C)C(O)=O

InChI:

InChI=1/C13H16O4/c1-8(10-6-4-3-5-7-10)9(2)11(12(14)15)13(16)17/h3-9,11H,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9999 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.71373	SlogP: 2.2116	Reactive groups: 0

Topological Properties
Globularity: 0.31413	Sterimol/B1: 2.02846	Sterimol/B2: 3.25852	Sterimol/B3: 4.3681
Sterimol/B4: 6.73625	Sterimol/L: 11.0022

Surface and Volume Properties
Accessible surface: 431.426	Positive charged surface: 257.887	Negative charged surface: 173.539	Volume: 226.25
Hydrophobic surface: 247.843	Hydrophilic surface: 183.583

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02238795
NCID-ZINC01581422