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MMsINC code: MMs02857394

Type: Ionized
Formula: C₁₆H₂₀NO₄-

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)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.486 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.85039	SlogP: 1.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0497225	Sterimol/B1: 3.21762	Sterimol/B2: 3.59662	Sterimol/B3: 4.03516
Sterimol/B4: 5.18975	Sterimol/L: 18.2671

Surface and Volume Properties
Accessible surface: 564.341	Positive charged surface: 354.494	Negative charged surface: 209.848	Volume: 290.25
Hydrophobic surface: 416.39	Hydrophilic surface: 147.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02857393
PUBCHEM-ZINC02023698