MMsINC Database Search


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MMsINC code: MMs02357057

Type: Ionized
Formula: C₁₃H₁₃O₆-

SMILES:

O1c2cc(ccc2OC1)CC(CC(=O)[O-])C(OC)=O

InChI:

InChI=1/C13H14O6/c1-17-13(16)9(6-12(14)15)4-8-2-3-10-11(5-8)19-7-18-10/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6844 kcal/mol

Physical Properties
Molecular Weight: 265.241 g/mol	logS: -1.67787	SlogP: -0.11303	Reactive groups: 0

Topological Properties
Globularity: 0.0866388	Sterimol/B1: 2.6104	Sterimol/B2: 3.40997	Sterimol/B3: 3.78532
Sterimol/B4: 6.96988	Sterimol/L: 14.4148

Surface and Volume Properties
Accessible surface: 474.381	Positive charged surface: 299.961	Negative charged surface: 174.42	Volume: 236.625
Hydrophobic surface: 305.213	Hydrophilic surface: 169.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02357056
NCID-ZINC01734786