MMsINC Database Search


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MMsINC code: MMs01874681

Type: Neutral
Formula: C₁₈H₂₄O₅

SMILES:

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

InChI:

InChI=1/C18H24O5/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/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.409 kcal/mol

Physical Properties
Molecular Weight: 320.385 g/mol	logS: -2.99982	SlogP: 3.3714	Reactive groups: 0

Topological Properties
Globularity: 0.10195	Sterimol/B1: 2.08329	Sterimol/B2: 2.30033	Sterimol/B3: 4.37895
Sterimol/B4: 9.18709	Sterimol/L: 13.5953

Surface and Volume Properties
Accessible surface: 514.954	Positive charged surface: 370.279	Negative charged surface: 144.676	Volume: 305.75
Hydrophobic surface: 353.023	Hydrophilic surface: 161.931

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.