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MMsINC code: MMs01736009

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CCC(C)C)c1ccccc1C(=O)NCCC(O)=O

InChI:

InChI=1/C15H21NO4/c1-11(2)8-10-20-13-6-4-3-5-12(13)15(19)16-9-7-14(17)18/h3-6,11H,7-10H2,1-2H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3366 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.01857	SlogP: 2.316	Reactive groups: 0

Topological Properties
Globularity: 0.0252397	Sterimol/B1: 2.33904	Sterimol/B2: 3.83941	Sterimol/B3: 4.42088
Sterimol/B4: 6.70064	Sterimol/L: 16.9785

Surface and Volume Properties
Accessible surface: 561.823	Positive charged surface: 374.02	Negative charged surface: 187.803	Volume: 277.75
Hydrophobic surface: 379.723	Hydrophilic surface: 182.1

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

MMs01736010
IBS-ZINC00433242