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MMsINC code: MMs03517973

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2791 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.91459	SlogP: 1.2907	Reactive groups: 0

Topological Properties
Globularity: 0.046635	Sterimol/B1: 2.47068	Sterimol/B2: 2.90571	Sterimol/B3: 3.004
Sterimol/B4: 6.44703	Sterimol/L: 14.4829

Surface and Volume Properties
Accessible surface: 446.759	Positive charged surface: 273.047	Negative charged surface: 173.712	Volume: 213.25
Hydrophobic surface: 317.484	Hydrophilic surface: 129.275

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

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Ions/Tautomers related molecules

MMs03517974
PUBCHEM-ZINC06060245