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MMsINC code: MMs02765386

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O(C)c1ccc(cc1)CNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H21NO4/c1-21-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3602 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -2.93346	SlogP: 1.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0544385	Sterimol/B1: 2.92721	Sterimol/B2: 3.26295	Sterimol/B3: 3.91268
Sterimol/B4: 6.01871	Sterimol/L: 16.2425

Surface and Volume Properties
Accessible surface: 536.64	Positive charged surface: 362.811	Negative charged surface: 173.829	Volume: 283.875
Hydrophobic surface: 417.401	Hydrophilic surface: 119.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02765385
PUBCHEM-ZINC01078096