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MMsINC code: MMs00549730

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

OC=1CCCC(=O)C=1C(CC(C)C)C1C(=O)CCCC1=O

InChI:

InChI=1/C17H24O4/c1-10(2)9-11(16-12(18)5-3-6-13(16)19)17-14(20)7-4-8-15(17)21/h10-11,16,20H,3-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2704 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.70226	SlogP: 3.1521	Reactive groups: 1

Topological Properties
Globularity: 0.2344	Sterimol/B1: 2.32795	Sterimol/B2: 3.17638	Sterimol/B3: 5.21651
Sterimol/B4: 8.04119	Sterimol/L: 12.0845

Surface and Volume Properties
Accessible surface: 500.44	Positive charged surface: 358.813	Negative charged surface: 141.627	Volume: 287.625
Hydrophobic surface: 371.363	Hydrophilic surface: 129.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00549732
CHEMBLOCK-ZINC04381042