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MMsINC code: MMs03266233

Type: Tautomer
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C3C1=CC(O)=C(C(=O)C)C3=O)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C17H14O7/c1-5-14(21)11(7(3)19)17-13(15(5)22)12-9(24-17)4-8(20)10(6(2)18)16(12)23/h4,12,20-22H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.819 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.1425	SlogP: 1.95252	Reactive groups: 1

Topological Properties
Globularity: 0.0686798	Sterimol/B1: 2.07519	Sterimol/B2: 3.45612	Sterimol/B3: 4.09693
Sterimol/B4: 8.24989	Sterimol/L: 13.8691

Surface and Volume Properties
Accessible surface: 526.94	Positive charged surface: 308.255	Negative charged surface: 218.685	Volume: 281.625
Hydrophobic surface: 335.17	Hydrophilic surface: 191.77

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03266229
PUBCHEM-ZINC05424910