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MMsINC code: MMs02404666

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C14H17NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-10,13H,1-2H3,(H,15,16)(H,17,18)/b9-8-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6343 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.76342	SlogP: 1.9252	Reactive groups: 0

Topological Properties
Globularity: 0.107779	Sterimol/B1: 3.06514	Sterimol/B2: 3.52915	Sterimol/B3: 4.4434
Sterimol/B4: 5.21859	Sterimol/L: 13.5261

Surface and Volume Properties
Accessible surface: 478.958	Positive charged surface: 292.184	Negative charged surface: 186.774	Volume: 244
Hydrophobic surface: 349.772	Hydrophilic surface: 129.186

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

MMs02404667
NCID-ZINC04777436