MMsINC Database Search


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MMsINC code: MMs03135529

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(C(C)(C)C)C1C2C(CC(=O)C1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C18H20O5/c1-18(2,3)23-13-8-9(19)7-11-15(13)17(22)14-10(16(11)21)5-4-6-12(14)20/h4-6,11,13,15,20H,7-8H2,1-3H3/t11-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3656 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.66285	SlogP: 2.5502	Reactive groups: 0

Topological Properties
Globularity: 0.0729823	Sterimol/B1: 2.1244	Sterimol/B2: 3.20882	Sterimol/B3: 4.5087
Sterimol/B4: 7.41818	Sterimol/L: 13.9906

Surface and Volume Properties
Accessible surface: 511.246	Positive charged surface: 317.735	Negative charged surface: 193.511	Volume: 295.875
Hydrophobic surface: 331.91	Hydrophilic surface: 179.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.