MMsINC Database Search


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MMsINC code: MMs00458312

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

O(C(OC)c1cc(nc2c1cccc2)CCC(=O)[O-])C

InChI:

InChI=1/C15H17NO4/c1-19-15(20-2)12-9-10(7-8-14(17)18)16-13-6-4-3-5-11(12)13/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5592 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -2.43915	SlogP: 1.30417	Reactive groups: 0

Topological Properties
Globularity: 0.108367	Sterimol/B1: 2.00418	Sterimol/B2: 2.49246	Sterimol/B3: 4.97345
Sterimol/B4: 9.4778	Sterimol/L: 13.8354

Surface and Volume Properties
Accessible surface: 518.174	Positive charged surface: 334.749	Negative charged surface: 177.721	Volume: 262.625
Hydrophobic surface: 393.149	Hydrophilic surface: 125.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00458311
AURORAFEINCHEMIE-ZINC03953314