MMsINC Database Search


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MMsINC code: MMs02874260

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(Cc1ccc(cc1)-c1cc(ccc1)CC(=O)[O-])CN

InChI:

InChI=1/C16H17NO3/c17-11-20-10-12-4-6-14(7-5-12)15-3-1-2-13(8-15)9-16(18)19/h1-8H,9-11,17H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.254 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.61564	SlogP: 1.34517	Reactive groups: 0

Topological Properties
Globularity: 0.0491165	Sterimol/B1: 2.51257	Sterimol/B2: 2.52005	Sterimol/B3: 4.01652
Sterimol/B4: 6.41213	Sterimol/L: 17.0766

Surface and Volume Properties
Accessible surface: 527.54	Positive charged surface: 309.52	Negative charged surface: 214.261	Volume: 269.125
Hydrophobic surface: 351.387	Hydrophilic surface: 176.153

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

MMs02874259
PUBCHEM-ZINC02127789