MMsINC Database Search


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MMsINC code: MMs01744191

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1c2c(C(=O)C=C1C)c(O)c1c(occ1)c2OC

InChI:

InChI=1/C13H10O5/c1-6-5-8(14)9-10(15)7-3-4-17-11(7)13(16-2)12(9)18-6/h3-5,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5976 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -3.92171	SlogP: 2.6259	Reactive groups: 1

Topological Properties
Globularity: 0.0362189	Sterimol/B1: 2.27674	Sterimol/B2: 2.88884	Sterimol/B3: 5.30955
Sterimol/B4: 5.44589	Sterimol/L: 12.9996

Surface and Volume Properties
Accessible surface: 437.503	Positive charged surface: 268.714	Negative charged surface: 162.13	Volume: 215.625
Hydrophobic surface: 341.086	Hydrophilic surface: 96.417

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.