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MMsINC code: MMs01870410

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C16H23NO4/c1-4-9-21-13-7-5-12(6-8-13)15(18)17-14(16(19)20)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5925 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.66563	SlogP: 2.7045	Reactive groups: 0

Topological Properties
Globularity: 0.0707767	Sterimol/B1: 3.2254	Sterimol/B2: 3.51908	Sterimol/B3: 4.66106
Sterimol/B4: 6.01569	Sterimol/L: 16.6396

Surface and Volume Properties
Accessible surface: 581.807	Positive charged surface: 377.083	Negative charged surface: 204.724	Volume: 295.125
Hydrophobic surface: 396.891	Hydrophilic surface: 184.916

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

MMs01870411
IBS-ZINC03068352