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PUBCHEM-ZINC05820218

MMsINC code: MMs03399246

Type: Ionized
Formula: C₁₀H₁₇O₂-

SMILES:

O=C([O-])CC(CCCCCC)=C

InChI:

InChI=1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h2-8H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.459 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.244 g/mol	logS: -3.44493	SlogP: 1.653	Reactive groups: 0

Topological Properties
Globularity: 0.0766462	Sterimol/B1: 2.46092	Sterimol/B2: 3.38624	Sterimol/B3: 4.15673
Sterimol/B4: 4.38336	Sterimol/L: 13.6195

Surface and Volume Properties
Accessible surface: 419.528	Positive charged surface: 270.896	Negative charged surface: 148.631	Volume: 190.875
Hydrophobic surface: 282.166	Hydrophilic surface: 137.362

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

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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Parent related molecule:

MMs03399245
PUBCHEM-ZINC05820218