MMsINC Database Search


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MMsINC code: MMs02549565

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(C)c1ccc(NC(C(=O)[O-])c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H17NO3/c1-11-3-5-12(6-4-11)15(16(18)19)17-13-7-9-14(20-2)10-8-13/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)=96.2543 kcal/mol

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

Topological Properties
Globularity: 0.0700351	Sterimol/B1: 3.18187	Sterimol/B2: 3.68652	Sterimol/B3: 5.22166
Sterimol/B4: 5.49428	Sterimol/L: 17.3247

Surface and Volume Properties
Accessible surface: 524.751	Positive charged surface: 306.679	Negative charged surface: 218.072	Volume: 268.375
Hydrophobic surface: 432.746	Hydrophilic surface: 92.005

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:

MMs02549564
OAKWOOD-ZINC04244855