MMsINC Database Search


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MMsINC code: MMs01975811

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H21NO4/c1-11(16(19)20)21-14-9-7-12(8-10-14)15(18)17-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,17,18)(H,19,20)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1959 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.63603	SlogP: 1.2663	Reactive groups: 0

Topological Properties
Globularity: 0.0409235	Sterimol/B1: 2.44952	Sterimol/B2: 2.84053	Sterimol/B3: 5.0813
Sterimol/B4: 5.56376	Sterimol/L: 17.8391

Surface and Volume Properties
Accessible surface: 551.467	Positive charged surface: 348.821	Negative charged surface: 202.646	Volume: 283.125
Hydrophobic surface: 403.357	Hydrophilic surface: 148.11

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

search links for this molecule:

Parent related molecule:

MMs01975810
IFLAB-ZINC00148427