MMsINC Database Search


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MMsINC code: MMs03214063

Type: Ionized
Formula: C₁₇H₃₁O₂-

SMILES:

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

InChI:

InChI=1/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.00918 kcal/mol

Physical Properties
Molecular Weight: 267.433 g/mol	logS: -6.91644	SlogP: 4.3837	Reactive groups: 0

Topological Properties
Globularity: 0.0142671	Sterimol/B1: 2.34387	Sterimol/B2: 2.38775	Sterimol/B3: 3.34836
Sterimol/B4: 3.60256	Sterimol/L: 25.1265

Surface and Volume Properties
Accessible surface: 656.639	Positive charged surface: 485.527	Negative charged surface: 171.112	Volume: 314.875
Hydrophobic surface: 508.082	Hydrophilic surface: 148.557

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

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Parent related molecule:

MMs03214062
PUBCHEM-ZINC05157662