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MMsINC code: MMs02404668

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)=75.3379 kcal/mol

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

Topological Properties
Globularity: 0.0995023	Sterimol/B1: 2.482	Sterimol/B2: 2.72228	Sterimol/B3: 4.60051
Sterimol/B4: 6.1377	Sterimol/L: 13.6939

Surface and Volume Properties
Accessible surface: 476.615	Positive charged surface: 296.369	Negative charged surface: 180.246	Volume: 246.25
Hydrophobic surface: 346.263	Hydrophilic surface: 130.352

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

MMs02404669
NCID-ZINC04777437