MMsINC Database Search


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MMsINC code: MMs02461024

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O=C1C2C(CC(C)=C(C2)C)C(=O)C=C1C(O)CCCC

InChI:

InChI=1/C17H24O3/c1-4-5-6-15(18)14-9-16(19)12-7-10(2)11(3)8-13(12)17(14)20/h9,12-13,15,18H,4-8H2,1-3H3/t12-,13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.712 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -2.86663	SlogP: 2.9783	Reactive groups: 1

Topological Properties
Globularity: 0.0555449	Sterimol/B1: 2.7338	Sterimol/B2: 3.77485	Sterimol/B3: 4.66125
Sterimol/B4: 5.9108	Sterimol/L: 16.3488

Surface and Volume Properties
Accessible surface: 531.889	Positive charged surface: 364.169	Negative charged surface: 167.72	Volume: 286.375
Hydrophobic surface: 410.665	Hydrophilic surface: 121.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.