MMsINC Database Search


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MMsINC code: MMs00883272

Type: Ionized
Formula: C₁₉H₂₁O₃-

SMILES:

O(CCCCCC)c1ccc(cc1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H22O3/c1-2-3-4-5-14-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5718 kcal/mol

Physical Properties
Molecular Weight: 297.374 g/mol	logS: -6.16613	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0158996	Sterimol/B1: 2.7579	Sterimol/B2: 2.85426	Sterimol/B3: 3.47052
Sterimol/B4: 4.3253	Sterimol/L: 21.956

Surface and Volume Properties
Accessible surface: 609.825	Positive charged surface: 369.97	Negative charged surface: 234.862	Volume: 310
Hydrophobic surface: 493.719	Hydrophilic surface: 116.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00883271
CHEMDIV-ZINC02566763