MMsINC Database Search


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MMsINC code: MMs02356414

Type: Ionized
Formula: C₁₆H₂₁O₃-

SMILES:

OC1(CCCCCCC1)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H22O3/c17-15(18)14(13-9-5-4-6-10-13)16(19)11-7-2-1-3-8-12-16/h4-6,9-10,14,19H,1-3,7-8,11-12H2,(H,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6061 kcal/mol

Physical Properties
Molecular Weight: 261.341 g/mol	logS: -3.8498	SlogP: 1.9955	Reactive groups: 0

Topological Properties
Globularity: 0.165857	Sterimol/B1: 3.28757	Sterimol/B2: 3.55797	Sterimol/B3: 3.96708
Sterimol/B4: 6.20084	Sterimol/L: 13.2287

Surface and Volume Properties
Accessible surface: 469.229	Positive charged surface: 299.761	Negative charged surface: 169.468	Volume: 266.875
Hydrophobic surface: 389.303	Hydrophilic surface: 79.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02356413
NCID-ZINC01734010