MMsINC Database Search


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MMsINC code: MMs02187778

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

O1c2c(C=CC1=O)c(OC)c(OC)c1occc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.973 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -4.31709	SlogP: 2.3822	Reactive groups: 0

Topological Properties
Globularity: 0.101549	Sterimol/B1: 2.09477	Sterimol/B2: 2.54216	Sterimol/B3: 4.16329
Sterimol/B4: 8.97685	Sterimol/L: 12.2815

Surface and Volume Properties
Accessible surface: 436.459	Positive charged surface: 283.537	Negative charged surface: 147.246	Volume: 217.5
Hydrophobic surface: 352.08	Hydrophilic surface: 84.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.