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MMsINC code: MMs03694304

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)C(NC(=O)\C=C/c1ccccc1)C

InChI:

InChI=1/C12H13NO3/c1-9(12(15)16)13-11(14)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0239 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.35988	SlogP: 1.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0792269	Sterimol/B1: 2.38468	Sterimol/B2: 2.70325	Sterimol/B3: 3.73528
Sterimol/B4: 5.77023	Sterimol/L: 13.5148

Surface and Volume Properties
Accessible surface: 435.079	Positive charged surface: 255.018	Negative charged surface: 180.061	Volume: 211.875
Hydrophobic surface: 293.762	Hydrophilic surface: 141.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03694305
PUBCHEM-ZINC06380415