MMsINC Database Search


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MMsINC code: MMs02334427

Type: Neutral
Formula: C₁₃H₁₄O₆

SMILES:

O(C)c1c2CC(C(O)=O)C(c2ccc1OC)C(O)=O

InChI:

InChI=1/C13H14O6/c1-18-9-4-3-6-7(11(9)19-2)5-8(12(14)15)10(6)13(16)17/h3-4,8,10H,5H2,1-2H3,(H,14,15)(H,16,17)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2145 kcal/mol

Physical Properties
Molecular Weight: 266.249 g/mol	logS: -1.32726	SlogP: 1.12887	Reactive groups: 0

Topological Properties
Globularity: 0.0547849	Sterimol/B1: 2.80037	Sterimol/B2: 3.09492	Sterimol/B3: 4.63675
Sterimol/B4: 6.31424	Sterimol/L: 13.4019

Surface and Volume Properties
Accessible surface: 466.705	Positive charged surface: 331.851	Negative charged surface: 134.853	Volume: 233.75
Hydrophobic surface: 286.112	Hydrophilic surface: 180.593

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs02334428
NCID-ZINC01705992