MMsINC Database Search


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MMsINC code: MMs02508347

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

o1c2c3c(c1)C(O)CC(O)C3(c1c(c3c(cc1)C(=O)CC3)C2=O)C

InChI:

InChI=1/C19H16O5/c1-19-11-4-2-8-9(3-5-12(8)20)15(11)17(23)18-16(19)10(7-24-18)13(21)6-14(19)22/h2,4,7,13-14,21-22H,3,5-6H2,1H3/t13-,14+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.185 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -3.73281	SlogP: 2.15237	Reactive groups: 0

Topological Properties
Globularity: 0.0895039	Sterimol/B1: 2.1838	Sterimol/B2: 3.80998	Sterimol/B3: 5.35088
Sterimol/B4: 5.6823	Sterimol/L: 13.3394

Surface and Volume Properties
Accessible surface: 489.029	Positive charged surface: 303.21	Negative charged surface: 185.82	Volume: 283.75
Hydrophobic surface: 309.856	Hydrophilic surface: 179.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.