MMsINC Database Search


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MMsINC code: MMs00498107

Type: Neutral
Formula: C₁₅H₁₂O₇

SMILES:

O1c2c(C(=O)C(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9645 kcal/mol

Physical Properties
Molecular Weight: 304.254 g/mol	logS: -2.00657	SlogP: 1.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0836813	Sterimol/B1: 2.84514	Sterimol/B2: 3.45468	Sterimol/B3: 4.34965
Sterimol/B4: 5.58285	Sterimol/L: 14.6649

Surface and Volume Properties
Accessible surface: 498.967	Positive charged surface: 311.27	Negative charged surface: 187.697	Volume: 253.125
Hydrophobic surface: 236.227	Hydrophilic surface: 262.74

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.