MMsINC Database Search


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MMsINC code: MMs02399814

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)=6.30363 kcal/mol

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

Topological Properties
Globularity: 0.0514565	Sterimol/B1: 2.00282	Sterimol/B2: 3.17705	Sterimol/B3: 3.33177
Sterimol/B4: 4.8121	Sterimol/L: 16.3658

Surface and Volume Properties
Accessible surface: 459.492	Positive charged surface: 313.975	Negative charged surface: 145.517	Volume: 209.125
Hydrophobic surface: 332.622	Hydrophilic surface: 126.87

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:

MMs02399813
NCID-ZINC04744151