MMsINC Database Search


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MMsINC code: MMs03521933

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O(C)c1cc2c(c(O)c1C)c(O)c1c(CC(O)(C)C(O)C1=O)c2

InChI:

InChI=1/C17H18O6/c1-7-10(23-3)5-8-4-9-6-17(2,22)16(21)15(20)12(9)14(19)11(8)13(7)18/h4-5,16,18-19,21-22H,6H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.859 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.16062	SlogP: 1.41869	Reactive groups: 0

Topological Properties
Globularity: 0.0466962	Sterimol/B1: 3.15051	Sterimol/B2: 3.43387	Sterimol/B3: 3.70991
Sterimol/B4: 6.20372	Sterimol/L: 14.4641

Surface and Volume Properties
Accessible surface: 519.796	Positive charged surface: 366.546	Negative charged surface: 142.629	Volume: 285.25
Hydrophobic surface: 332.938	Hydrophilic surface: 186.858

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.