MMsINC Database Search


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MMsINC code: MMs00607188

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC(C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C17H17NO3/c1-12(19)18-15-9-7-13(8-10-15)11-16(17(20)21)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,18,19)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7064 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.58958	SlogP: 1.72117	Reactive groups: 0

Topological Properties
Globularity: 0.095402	Sterimol/B1: 3.39594	Sterimol/B2: 3.54147	Sterimol/B3: 4.69708
Sterimol/B4: 5.34022	Sterimol/L: 14.2801

Surface and Volume Properties
Accessible surface: 523.85	Positive charged surface: 285.883	Negative charged surface: 237.966	Volume: 280.75
Hydrophobic surface: 389.992	Hydrophilic surface: 133.858

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:

MMs00607187
CHEMBRIDGE-ZINC00314472