MMsINC Database Search


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MMsINC code: MMs03247773

Type: Ionized
Formula: C₁₁H₁₉O₂-

SMILES:

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

InChI:

InChI=1/C11H20O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h6,8,10H,3-5,7,9H2,1-2H3,(H,12,13)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.65715 kcal/mol

Physical Properties
Molecular Weight: 183.271 g/mol	logS: -3.6403	SlogP: 1.899	Reactive groups: 0

Topological Properties
Globularity: 0.0417706	Sterimol/B1: 2.20843	Sterimol/B2: 2.5771	Sterimol/B3: 3.43005
Sterimol/B4: 5.10151	Sterimol/L: 16.3367

Surface and Volume Properties
Accessible surface: 463.902	Positive charged surface: 321.265	Negative charged surface: 142.636	Volume: 209.125
Hydrophobic surface: 314.851	Hydrophilic surface: 149.051

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:

MMs03247772
PUBCHEM-ZINC05358401