MMsINC Database Search


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MMsINC code: MMs02549557

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(C)c1ccccc1NC(C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H17NO3/c1-11-7-9-12(10-8-11)15(16(18)19)17-13-5-3-4-6-14(13)20-2/h3-10,15,17H,1-2H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.072 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.72983	SlogP: 2.00222	Reactive groups: 0

Topological Properties
Globularity: 0.0832333	Sterimol/B1: 3.09967	Sterimol/B2: 4.50029	Sterimol/B3: 4.99958
Sterimol/B4: 6.17404	Sterimol/L: 15.2125

Surface and Volume Properties
Accessible surface: 525.507	Positive charged surface: 309.486	Negative charged surface: 216.02	Volume: 269.5
Hydrophobic surface: 443.453	Hydrophilic surface: 82.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02549556
OAKWOOD-ZINC04244849