MMsINC Database Search


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MMsINC code: MMs03482727

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1c2c(C=CC1=O)c(c1c(occ1)c2OC)CO

InChI:

InChI=1/C13H10O5/c1-16-13-11-8(4-5-17-11)9(6-14)7-2-3-10(15)18-12(7)13/h2-5,14H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.681 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -4.03773	SlogP: 2.1323	Reactive groups: 0

Topological Properties
Globularity: 0.047825	Sterimol/B1: 2.11843	Sterimol/B2: 2.95394	Sterimol/B3: 4.97731
Sterimol/B4: 7.02492	Sterimol/L: 11.7355

Surface and Volume Properties
Accessible surface: 433.353	Positive charged surface: 262.552	Negative charged surface: 165.298	Volume: 214.625
Hydrophobic surface: 293.244	Hydrophilic surface: 140.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.