MMsINC Database Search


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MMsINC code: MMs01874904

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

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

InChI:

InChI=1/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.41 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -3.30634	SlogP: 3.8826	Reactive groups: 0

Topological Properties
Globularity: 0.073378	Sterimol/B1: 2.07886	Sterimol/B2: 2.18149	Sterimol/B3: 4.2631
Sterimol/B4: 9.33348	Sterimol/L: 12.8828

Surface and Volume Properties
Accessible surface: 547.027	Positive charged surface: 398.062	Negative charged surface: 148.965	Volume: 323.375
Hydrophobic surface: 417.321	Hydrophilic surface: 129.706

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.