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MMsINC code: MMs01749485

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CC)c1ccc(NC(=O)CCC(CC)C(O)=O)cc1

InChI:

InChI=1/C15H21NO4/c1-3-11(15(18)19)5-10-14(17)16-12-6-8-13(9-7-12)20-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6112 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.643	SlogP: 2.9148	Reactive groups: 0

Topological Properties
Globularity: 0.0257982	Sterimol/B1: 2.56421	Sterimol/B2: 2.61784	Sterimol/B3: 3.36808
Sterimol/B4: 5.37771	Sterimol/L: 18.6846

Surface and Volume Properties
Accessible surface: 554.502	Positive charged surface: 378.893	Negative charged surface: 175.609	Volume: 275
Hydrophobic surface: 376.98	Hydrophilic surface: 177.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01749486
IBS-ZINC00536146