MMsINC Database Search


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MMsINC code: MMs02445002

Type: Ionized
Formula: C₁₈H₃₃O₂-

SMILES:

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

InChI:

InChI=1/C18H34O2/c1-3-5-7-8-9-10-11-12-14-16-17(18(19)20)15-13-6-4-2/h3,17H,1,4-16H2,2H3,(H,19,20)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0427 kcal/mol

Physical Properties
Molecular Weight: 281.46 g/mol	logS: -7.11821	SlogP: 4.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0185625	Sterimol/B1: 2.51544	Sterimol/B2: 2.94406	Sterimol/B3: 3.74567
Sterimol/B4: 5.56477	Sterimol/L: 24.5337

Surface and Volume Properties
Accessible surface: 665.167	Positive charged surface: 487.391	Negative charged surface: 177.776	Volume: 333.125
Hydrophobic surface: 522.991	Hydrophilic surface: 142.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02445001
NCID-ZINC05159490