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MMsINC code: MMs03137292

Type: Neutral
Formula: C₁₀H₁₆O₂

SMILES:

OC(=O)C(CC)C=1CCCCC=1

InChI:

InChI=1/C10H16O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h6,9H,2-5,7H2,1H3,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6853 kcal/mol

Physical Properties
Molecular Weight: 168.236 g/mol	logS: -2.27072	SlogP: 2.5976	Reactive groups: 0

Topological Properties
Globularity: 0.221648	Sterimol/B1: 2.45064	Sterimol/B2: 3.33193	Sterimol/B3: 3.79652
Sterimol/B4: 5.51883	Sterimol/L: 10.9581

Surface and Volume Properties
Accessible surface: 373.637	Positive charged surface: 269.704	Negative charged surface: 103.933	Volume: 179.5
Hydrophobic surface: 266.271	Hydrophilic surface: 107.366

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

MMs03137293
PUBCHEM-ZINC04578896