MMsINC Database Search


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MMsINC code: MMs00002512

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

o1c(ccc1COc1ccccc1C=O)C(O)=O

InChI:

InChI=1/C13H10O5/c14-7-9-3-1-2-4-11(9)17-8-10-5-6-12(18-10)13(15)16/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3585 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -3.08316	SlogP: 2.6357	Reactive groups: 1

Topological Properties
Globularity: 0.0852222	Sterimol/B1: 3.45403	Sterimol/B2: 3.54842	Sterimol/B3: 4.34541
Sterimol/B4: 5.46034	Sterimol/L: 14.9167

Surface and Volume Properties
Accessible surface: 470.204	Positive charged surface: 260.173	Negative charged surface: 210.03	Volume: 219.625
Hydrophobic surface: 286.689	Hydrophilic surface: 183.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00002513
ACDBLOCKS-ZINC04237614