MMsINC Database Search


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MMsINC code: MMs03926980

Type: Ionized
Formula: C₁₈H₃₃O₂-

SMILES:

O=C([O-])CCCCCCCCCCC\C=C/CCCC

InChI:

InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/p-1/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.91789 kcal/mol

Physical Properties
Molecular Weight: 281.46 g/mol	logS: -7.24684	SlogP: 4.7738	Reactive groups: 0

Topological Properties
Globularity: 0.0220319	Sterimol/B1: 2.53395	Sterimol/B2: 2.93244	Sterimol/B3: 3.81191
Sterimol/B4: 7.23966	Sterimol/L: 23.7801

Surface and Volume Properties
Accessible surface: 681.254	Positive charged surface: 511.214	Negative charged surface: 170.04	Volume: 330.625
Hydrophobic surface: 539.789	Hydrophilic surface: 141.465

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: 0

search links for this molecule:

Parent related molecule:

MMs03926979
SIAL-ZINC05260741