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MMsINC code: MMs02301865

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4079 kcal/mol

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

Topological Properties
Globularity: 0.0511687	Sterimol/B1: 2.31585	Sterimol/B2: 2.50559	Sterimol/B3: 4.3724
Sterimol/B4: 5.9658	Sterimol/L: 15.8407

Surface and Volume Properties
Accessible surface: 502.546	Positive charged surface: 286.517	Negative charged surface: 216.03	Volume: 247.125
Hydrophobic surface: 346.145	Hydrophilic surface: 156.401

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

MMs02301866
NCID-ZINC01665720