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MMsINC code: MMs02857393

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)C(CC)CC)\C(O)=O

InChI:

InChI=1/C16H21NO4/c1-4-12(5-2)15(18)17-14(16(19)20)10-11-6-8-13(21-3)9-7-11/h6-10,12H,4-5H2,1-3H3,(H,17,18)(H,19,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9608 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.58994	SlogP: 2.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0632476	Sterimol/B1: 3.05075	Sterimol/B2: 3.21096	Sterimol/B3: 4.87017
Sterimol/B4: 5.15911	Sterimol/L: 17.4005

Surface and Volume Properties
Accessible surface: 548.812	Positive charged surface: 364.112	Negative charged surface: 184.701	Volume: 285.875
Hydrophobic surface: 400.071	Hydrophilic surface: 148.741

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02857394
PUBCHEM-ZINC02023698