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ACROSORGANICS-ZINC01577120

MMsINC code: MMs00009402

Type: Ionized
Formula: C₁₁H₁₉O₂-

SMILES:

O=C([O-])CCCCCCCCC=C

InChI:

InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.08832 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.271 g/mol	logS: -3.82512	SlogP: 2.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0338421	Sterimol/B1: 2.32393	Sterimol/B2: 2.53172	Sterimol/B3: 3.34946
Sterimol/B4: 3.47556	Sterimol/L: 17.5604

Surface and Volume Properties
Accessible surface: 466.892	Positive charged surface: 318.066	Negative charged surface: 148.826	Volume: 209.375
Hydrophobic surface: 320.16	Hydrophilic surface: 146.732

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:

MMs00009401
ACROSORGANICS-ZINC01577120