MMsINC Database Search


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MMsINC code: MMs01878811

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OC(C(OCC)=O)C)c2

InChI:

InChI=1/C18H16O6/c1-3-22-18(21)10(2)23-11-8-13(19)16-15(9-11)24-14-7-5-4-6-12(14)17(16)20/h4-10,19H,3H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3078 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.75766	SlogP: 3.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0283186	Sterimol/B1: 2.32139	Sterimol/B2: 4.48501	Sterimol/B3: 4.61618
Sterimol/B4: 4.67211	Sterimol/L: 19.3077

Surface and Volume Properties
Accessible surface: 576.998	Positive charged surface: 360.747	Negative charged surface: 216.251	Volume: 296
Hydrophobic surface: 416.845	Hydrophilic surface: 160.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.