MMsINC Database Search


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MMsINC code: MMs00065069

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(CC)c1ccc(cc1)C(CC(O)=O)(C(O)=O)C

InChI:

InChI=1/C13H16O5/c1-3-18-10-6-4-9(5-7-10)13(2,12(16)17)8-11(14)15/h4-7H,3,8H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0418 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -1.74743	SlogP: 1.9023	Reactive groups: 0

Topological Properties
Globularity: 0.0821915	Sterimol/B1: 3.78918	Sterimol/B2: 3.85437	Sterimol/B3: 4.30282
Sterimol/B4: 4.49187	Sterimol/L: 14.6957

Surface and Volume Properties
Accessible surface: 465.559	Positive charged surface: 293.389	Negative charged surface: 172.17	Volume: 235.5
Hydrophobic surface: 266.414	Hydrophilic surface: 199.145

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00065070
ASINEX-ZINC00050927