MMsINC Database Search


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MMsINC code: MMs03686773

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(C(=C)C1=O)C(O)\C=C(\CCC(O)C(C2)=C)/C

InChI:

InChI=1/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6-/t11-,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.526 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.46126	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.203533	Sterimol/B1: 2.07606	Sterimol/B2: 2.57422	Sterimol/B3: 4.36944
Sterimol/B4: 9.30837	Sterimol/L: 11.3331

Surface and Volume Properties
Accessible surface: 456.376	Positive charged surface: 284.81	Negative charged surface: 171.565	Volume: 255.25
Hydrophobic surface: 247.017	Hydrophilic surface: 209.359

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.