MMsINC Database Search


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MMsINC code: MMs02269931

Type: Ionized
Formula: C₂₀H₂₃O₄-

SMILES:

O(CCCCCC)c1ccc(cc1)C(O)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H24O4/c1-2-3-4-8-15-24-18-13-11-17(12-14-18)20(23,19(21)22)16-9-6-5-7-10-16/h5-7,9-14,23H,2-4,8,15H2,1H3,(H,21,22)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4976 kcal/mol

Physical Properties
Molecular Weight: 327.4 g/mol	logS: -5.30511	SlogP: 2.943	Reactive groups: 0

Topological Properties
Globularity: 0.0524065	Sterimol/B1: 4.19154	Sterimol/B2: 4.54113	Sterimol/B3: 4.63066
Sterimol/B4: 5.17268	Sterimol/L: 18.8616

Surface and Volume Properties
Accessible surface: 625.936	Positive charged surface: 392.695	Negative charged surface: 233.241	Volume: 333.75
Hydrophobic surface: 509.516	Hydrophilic surface: 116.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02269930
NCID-ZINC01622117