MMsINC Database Search


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MMsINC code: MMs03030086

Type: Ionized
Formula: C₁₆H₂₉O₃-

SMILES:

OC1CCCC1CCCCCCCCCCC(=O)[O-]

InChI:

InChI=1/C16H30O3/c17-15-12-9-11-14(15)10-7-5-3-1-2-4-6-8-13-16(18)19/h14-15,17H,1-13H2,(H,18,19)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2566 kcal/mol

Physical Properties
Molecular Weight: 269.405 g/mol	logS: -4.36677	SlogP: 2.7983	Reactive groups: 0

Topological Properties
Globularity: 0.0218635	Sterimol/B1: 2.19875	Sterimol/B2: 2.63133	Sterimol/B3: 3.08911
Sterimol/B4: 5.31492	Sterimol/L: 21.5287

Surface and Volume Properties
Accessible surface: 597.157	Positive charged surface: 451.836	Negative charged surface: 145.322	Volume: 297.875
Hydrophobic surface: 454.784	Hydrophilic surface: 142.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03030085
PUBCHEM-ZINC03636678