MMsINC Database Search


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MMsINC code: MMs00694843

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H15NO3/c1-10(9-11-5-3-2-4-6-11)14-12(15)7-8-13(16)17/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/p-1/b8-7+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6598 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.6818	SlogP: 0.03987	Reactive groups: 0

Topological Properties
Globularity: 0.139569	Sterimol/B1: 2.25753	Sterimol/B2: 3.36096	Sterimol/B3: 3.97598
Sterimol/B4: 7.6898	Sterimol/L: 13.4681

Surface and Volume Properties
Accessible surface: 474.784	Positive charged surface: 248.578	Negative charged surface: 226.206	Volume: 231.25
Hydrophobic surface: 305.428	Hydrophilic surface: 169.356

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:

MMs00694842
CHEMBRIDGE-ZINC01644652