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MMsINC code: MMs02521617

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

o1c(C)c(cc1C)C(Oc1ccccc1C(O)=O)=O

InChI:

InChI=1/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8139 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.69377	SlogP: 2.81384	Reactive groups: 0

Topological Properties
Globularity: 0.176885	Sterimol/B1: 2.18644	Sterimol/B2: 3.44817	Sterimol/B3: 5.50343
Sterimol/B4: 6.10828	Sterimol/L: 14.4393

Surface and Volume Properties
Accessible surface: 481.945	Positive charged surface: 270.691	Negative charged surface: 211.254	Volume: 239.125
Hydrophobic surface: 371.918	Hydrophilic surface: 110.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02521618
NIH-ZINC00446307