MMsINC Database Search


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MMsINC code: MMs03181298

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O(C)c1ccc(cc1)C1CCC\C(=C(/O)\C(OC)=O)\C1=O

InChI:

InChI=1/C16H18O5/c1-20-11-8-6-10(7-9-11)12-4-3-5-13(14(12)17)15(18)16(19)21-2/h6-9,12,18H,3-5H2,1-2H3/b15-13-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4849 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -3.02161	SlogP: 2.5169	Reactive groups: 1

Topological Properties
Globularity: 0.0854792	Sterimol/B1: 2.29033	Sterimol/B2: 2.48603	Sterimol/B3: 4.37247
Sterimol/B4: 6.64093	Sterimol/L: 16.468

Surface and Volume Properties
Accessible surface: 525.542	Positive charged surface: 390.388	Negative charged surface: 135.154	Volume: 273
Hydrophobic surface: 426.038	Hydrophilic surface: 99.504

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.