MMsINC Database Search


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MMsINC code: MMs00495857

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1c2c(cc(OC(OCC)=O)cc2)C(=CC1=O)C

InChI:

InChI=1/C13H12O5/c1-3-16-13(15)17-9-4-5-11-10(7-9)8(2)6-12(14)18-11/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.329 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.85159	SlogP: 2.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0326221	Sterimol/B1: 2.85721	Sterimol/B2: 2.95568	Sterimol/B3: 4.1876
Sterimol/B4: 5.38088	Sterimol/L: 15.5384

Surface and Volume Properties
Accessible surface: 469.818	Positive charged surface: 276.457	Negative charged surface: 193.361	Volume: 223.125
Hydrophobic surface: 326.452	Hydrophilic surface: 143.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.