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MMsINC code: MMs02178339

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

O(C)C1CCC(CC1)C(CC)C(O)=O

InChI:

InChI=1/C11H20O3/c1-3-10(11(12)13)8-4-6-9(14-2)7-5-8/h8-10H,3-7H2,1-2H3,(H,12,13)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.187 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -1.36018	SlogP: 2.3024	Reactive groups: 0

Topological Properties
Globularity: 0.134146	Sterimol/B1: 3.0222	Sterimol/B2: 3.19252	Sterimol/B3: 4.11693
Sterimol/B4: 4.88547	Sterimol/L: 12.3885

Surface and Volume Properties
Accessible surface: 415.041	Positive charged surface: 331.856	Negative charged surface: 83.1848	Volume: 208.25
Hydrophobic surface: 318.205	Hydrophilic surface: 96.836

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

MMs02178340
MDPI-ZINC03845063