MMsINC Database Search


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MMsINC code: MMs03507313

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1C(C\C=C\C(=O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H20O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,7,9-12,20-21H,2,4,6,8H2,1H3/b7-3+,9-5+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.305 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.99629	SlogP: 3.3556	Reactive groups: 1

Topological Properties
Globularity: 0.10345	Sterimol/B1: 2.29889	Sterimol/B2: 2.92915	Sterimol/B3: 4.68243
Sterimol/B4: 8.50891	Sterimol/L: 13.5936

Surface and Volume Properties
Accessible surface: 505.896	Positive charged surface: 336.106	Negative charged surface: 169.79	Volume: 297.875
Hydrophobic surface: 339.872	Hydrophilic surface: 166.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.