MMsINC Database Search


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MMsINC code: MMs02251448

Type: Ionized
Formula: C₁₉H₁₇O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CC1CCc2c(C1)cccc2

InChI:

InChI=1/C19H18O4/c20-18(21)16-7-3-4-8-17(16)19(22)23-12-13-9-10-14-5-1-2-6-15(14)11-13/h1-8,13H,9-12H2,(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7304 kcal/mol

Physical Properties
Molecular Weight: 309.341 g/mol	logS: -4.60125	SlogP: 2.01194	Reactive groups: 0

Topological Properties
Globularity: 0.104653	Sterimol/B1: 3.37668	Sterimol/B2: 4.41131	Sterimol/B3: 4.91818
Sterimol/B4: 6.32905	Sterimol/L: 15.6649

Surface and Volume Properties
Accessible surface: 557.783	Positive charged surface: 309.931	Negative charged surface: 247.851	Volume: 298.25
Hydrophobic surface: 454.767	Hydrophilic surface: 103.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02251447
NCID-ZINC01597590