MMsINC Database Search


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MMsINC code: MMs02398566

Type: Ionized
Formula: C₁₈H₃₁O₃-

SMILES:

O1C(CCCCC)C1C\C=C/CCCCCCCC(=O)[O-]

InChI:

InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2906 kcal/mol

Physical Properties
Molecular Weight: 295.443 g/mol	logS: -5.25408	SlogP: 3.761	Reactive groups: 1

Topological Properties
Globularity: 0.031996	Sterimol/B1: 2.50983	Sterimol/B2: 2.96333	Sterimol/B3: 4.21039
Sterimol/B4: 8.76072	Sterimol/L: 21.2661

Surface and Volume Properties
Accessible surface: 666.973	Positive charged surface: 486.099	Negative charged surface: 180.874	Volume: 333.625
Hydrophobic surface: 505.466	Hydrophilic surface: 161.507

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

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:

MMs02398565
NCID-ZINC04726637