MMsINC Database Search


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MMsINC code: MMs03294091

Type: Neutral
Formula: C₁₆H₂₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/C(O)CCCC

InChI:

InChI=1/C16H24O4/c1-5-6-7-13(17)9-8-12-10-14(18-2)16(20-4)15(11-12)19-3/h8-11,13,17H,5-7H2,1-4H3/b9-8-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.538 kcal/mol

Physical Properties
Molecular Weight: 280.364 g/mol	logS: -3.37228	SlogP: 3.2767	Reactive groups: 0

Topological Properties
Globularity: 0.191188	Sterimol/B1: 2.26139	Sterimol/B2: 5.14326	Sterimol/B3: 5.56724
Sterimol/B4: 6.69265	Sterimol/L: 14.4896

Surface and Volume Properties
Accessible surface: 556.815	Positive charged surface: 462.149	Negative charged surface: 94.6659	Volume: 291.5
Hydrophobic surface: 477.547	Hydrophilic surface: 79.268

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.