MMsINC Database Search


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MMsINC code: MMs03076627

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

Oc1c2c(ccc1CO)C(O)(c1c(c(cc(O)c1)C)C2=O)C

InChI:

InChI=1/C17H16O5/c1-8-5-10(19)6-12-13(8)16(21)14-11(17(12,2)22)4-3-9(7-18)15(14)20/h3-6,18-20,22H,7H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.431 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.19936	SlogP: 2.27662	Reactive groups: 0

Topological Properties
Globularity: 0.0543212	Sterimol/B1: 1.969	Sterimol/B2: 2.96739	Sterimol/B3: 3.48633
Sterimol/B4: 7.53045	Sterimol/L: 14.9554

Surface and Volume Properties
Accessible surface: 492.202	Positive charged surface: 317.913	Negative charged surface: 174.289	Volume: 269.75
Hydrophobic surface: 284.708	Hydrophilic surface: 207.494

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.