MMsINC Database Search


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MMsINC code: MMs02255437

Type: Ionized
Formula: C₁₉H₁₉O₄-

SMILES:

Oc1ccc(cc1)C(C(CC)c1cc(ccc1)C(=O)[O-])C(=O)C

InChI:

InChI=1/C19H20O4/c1-3-17(14-5-4-6-15(11-14)19(22)23)18(12(2)20)13-7-9-16(21)10-8-13/h4-11,17-18,21H,3H2,1-2H3,(H,22,23)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8381 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -4.36089	SlogP: 2.6221	Reactive groups: 0

Topological Properties
Globularity: 0.307808	Sterimol/B1: 2.55192	Sterimol/B2: 3.25395	Sterimol/B3: 5.47635
Sterimol/B4: 9.30794	Sterimol/L: 11.836

Surface and Volume Properties
Accessible surface: 544.904	Positive charged surface: 308.121	Negative charged surface: 236.782	Volume: 308.375
Hydrophobic surface: 363.649	Hydrophilic surface: 181.255

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

MMs02255436
NCID-ZINC01602623