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MMsINC code: MMs03320569

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CC=C

InChI:

InChI=1/C12H13NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3686 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.21845	SlogP: 1.4457	Reactive groups: 0

Topological Properties
Globularity: 0.108146	Sterimol/B1: 2.30042	Sterimol/B2: 3.01328	Sterimol/B3: 3.61126
Sterimol/B4: 7.30809	Sterimol/L: 12.3419

Surface and Volume Properties
Accessible surface: 442.231	Positive charged surface: 243.137	Negative charged surface: 199.094	Volume: 213.875
Hydrophobic surface: 282.369	Hydrophilic surface: 159.862

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

MMs03320570
PUBCHEM-ZINC05601068