MMsINC Database Search


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MMsINC code: MMs02317702

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(C)c1ccc(cc1)CC(N)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-20-14-9-7-12(8-10-14)11-16(17,15(18)19)13-5-3-2-4-6-13/h2-10H,11,17H2,1H3,(H,18,19)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4973 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.18584	SlogP: 1.15327	Reactive groups: 0

Topological Properties
Globularity: 0.0692923	Sterimol/B1: 2.9725	Sterimol/B2: 3.97552	Sterimol/B3: 4.3352
Sterimol/B4: 4.43276	Sterimol/L: 16.5744

Surface and Volume Properties
Accessible surface: 499.36	Positive charged surface: 296.948	Negative charged surface: 202.412	Volume: 269.125
Hydrophobic surface: 398.713	Hydrophilic surface: 100.647

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:

MMs02317701
NCID-ZINC01684225