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MMsINC code: MMs02451649

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(\N=C(/CCC(O)=O)\c1ccccc1)C(=O)C

InChI:

InChI=1/C12H13NO4/c1-9(14)17-13-11(7-8-12(15)16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1296 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.98016	SlogP: 1.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0498197	Sterimol/B1: 2.91231	Sterimol/B2: 3.03768	Sterimol/B3: 3.68804
Sterimol/B4: 7.98831	Sterimol/L: 13.1766

Surface and Volume Properties
Accessible surface: 463.188	Positive charged surface: 262.557	Negative charged surface: 200.631	Volume: 220.875
Hydrophobic surface: 312.7	Hydrophilic surface: 150.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02451650
NCID-ZINC05328648