MMsINC Database Search


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MMsINC code: MMs03147265

Type: Neutral
Formula: C₂₁H₁₄O₈

SMILES:

Oc1cc2c(c(C)c1C(OC)=O)c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.816 kcal/mol

Physical Properties
Molecular Weight: 394.335 g/mol	logS: -5.17073	SlogP: 2.53262	Reactive groups: 0

Topological Properties
Globularity: 0.0169362	Sterimol/B1: 2.52313	Sterimol/B2: 2.79454	Sterimol/B3: 3.80919
Sterimol/B4: 6.78061	Sterimol/L: 18.3701

Surface and Volume Properties
Accessible surface: 592.392	Positive charged surface: 362.689	Negative charged surface: 218.888	Volume: 331
Hydrophobic surface: 336.103	Hydrophilic surface: 256.289

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.