MMsINC Database Search


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MMsINC code: MMs02483839

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2\C=C(/CC(O)\C=C(\CC(O)C2C(=C)C1=O)/C)\C

InChI:

InChI=1/C15H20O4/c1-8-4-11(16)5-9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h4,7,11-14,16-17H,3,5-6H2,1-2H3/b8-4-,9-7+/t11-,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.043 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.58989	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.162988	Sterimol/B1: 2.37262	Sterimol/B2: 2.78478	Sterimol/B3: 4.23141
Sterimol/B4: 8.00156	Sterimol/L: 12.8682

Surface and Volume Properties
Accessible surface: 453.451	Positive charged surface: 281.543	Negative charged surface: 171.908	Volume: 255.625
Hydrophobic surface: 268.433	Hydrophilic surface: 185.018

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.