MMsINC Database Search


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MMsINC code: MMs03147262

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

OC1(CC(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/t9-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.14 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -3.08048	SlogP: 1.40487	Reactive groups: 0

Topological Properties
Globularity: 0.0326727	Sterimol/B1: 2.25677	Sterimol/B2: 2.43601	Sterimol/B3: 4.04299
Sterimol/B4: 6.89281	Sterimol/L: 15.7715

Surface and Volume Properties
Accessible surface: 533.707	Positive charged surface: 343.499	Negative charged surface: 190.208	Volume: 302.875
Hydrophobic surface: 260.359	Hydrophilic surface: 273.348

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.