MMsINC Database Search


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MMsINC code: MMs00264008

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(C)c1cc(C(O)=O)c(CCCC)c(c1)C(O)=O

InChI:

InChI=1/C13H16O5/c1-3-4-5-9-10(12(14)15)6-8(18-2)7-11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4953 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -3.39364	SlogP: 2.43417	Reactive groups: 0

Topological Properties
Globularity: 0.0783018	Sterimol/B1: 2.15122	Sterimol/B2: 4.23788	Sterimol/B3: 4.84649
Sterimol/B4: 6.59787	Sterimol/L: 14.3948

Surface and Volume Properties
Accessible surface: 465.481	Positive charged surface: 329.641	Negative charged surface: 135.84	Volume: 233.75
Hydrophobic surface: 277.202	Hydrophilic surface: 188.279

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00264009
ASINEX-ZINC02124520