MMsINC Database Search


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MMsINC code: MMs02307383

Type: Ionized
Formula: C₁₁H₁₉O₂-

SMILES:

O=C([O-])CCCCCCC\C=C\C

InChI:

InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/p-1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.97907 kcal/mol

Physical Properties
Molecular Weight: 183.271 g/mol	logS: -3.6403	SlogP: 2.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0335661	Sterimol/B1: 2.59381	Sterimol/B2: 3.01543	Sterimol/B3: 3.16632
Sterimol/B4: 3.718	Sterimol/L: 17.5758

Surface and Volume Properties
Accessible surface: 466.546	Positive charged surface: 322.741	Negative charged surface: 143.805	Volume: 209
Hydrophobic surface: 345.857	Hydrophilic surface: 120.689

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

search links for this molecule:

Parent related molecule:

MMs02307382
NCID-ZINC01671383