MMsINC Database Search


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MMsINC code: MMs03405887

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

OC1(CC\C=C(/C)\C(=O)CC2C(CC(=O)C2=C)C1O)C

InChI:

InChI=1/C16H22O4/c1-9-5-4-6-16(3,20)15(19)12-8-14(18)10(2)11(12)7-13(9)17/h5,11-12,15,19-20H,2,4,6-8H2,1,3H3/b9-5-/t11-,12+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.824 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -1.18198	SlogP: 1.559	Reactive groups: 1

Topological Properties
Globularity: 0.199495	Sterimol/B1: 2.19663	Sterimol/B2: 2.98895	Sterimol/B3: 3.96817
Sterimol/B4: 8.67026	Sterimol/L: 11.491

Surface and Volume Properties
Accessible surface: 457.567	Positive charged surface: 298.478	Negative charged surface: 159.088	Volume: 271
Hydrophobic surface: 294.087	Hydrophilic surface: 163.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.