MMsINC Database Search


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MMsINC code: MMs00695128

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(NCCc1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H13NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8997 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.35459	SlogP: -0.34863	Reactive groups: 0

Topological Properties
Globularity: 0.0533851	Sterimol/B1: 3.08179	Sterimol/B2: 3.6277	Sterimol/B3: 3.63959
Sterimol/B4: 3.68935	Sterimol/L: 16.6027

Surface and Volume Properties
Accessible surface: 459.458	Positive charged surface: 239.595	Negative charged surface: 219.863	Volume: 211.875
Hydrophobic surface: 290.105	Hydrophilic surface: 169.353

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

MMs00695126
CHEMBRIDGE-ZINC01735370