MMsINC Database Search


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MMsINC code: MMs03207436

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2\C=C(/C)\C(O)CC(O)C(CCC2C(=C)C1=O)=C

InChI:

InChI=1/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6-/t11-,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0208 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.46766	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.306443	Sterimol/B1: 2.23993	Sterimol/B2: 2.83118	Sterimol/B3: 4.41195
Sterimol/B4: 8.10796	Sterimol/L: 10.6884

Surface and Volume Properties
Accessible surface: 451.45	Positive charged surface: 287.796	Negative charged surface: 163.654	Volume: 261.25
Hydrophobic surface: 254.739	Hydrophilic surface: 196.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.