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MMsINC code: MMs00766140

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCCCC1C(O)=O)C

InChI:

InChI=1/C16H21NO4/c1-10-7-8-14(21-2)13(9-10)17-15(18)11-5-3-4-6-12(11)16(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8629 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.20289	SlogP: 2.83312	Reactive groups: 0

Topological Properties
Globularity: 0.113591	Sterimol/B1: 1.97369	Sterimol/B2: 3.62976	Sterimol/B3: 4.1186
Sterimol/B4: 8.86839	Sterimol/L: 12.2357

Surface and Volume Properties
Accessible surface: 519.892	Positive charged surface: 379.787	Negative charged surface: 140.105	Volume: 283.625
Hydrophobic surface: 421.41	Hydrophilic surface: 98.482

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00766141
CHEMBRIDGE-ZINC04197477