MMsINC Database Search


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MMsINC code: MMs01749484

Type: Ionized
Formula: C₁₅H₂₀NO₄-

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0977 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -2.90345	SlogP: 1.5801	Reactive groups: 0

Topological Properties
Globularity: 0.0424282	Sterimol/B1: 2.20048	Sterimol/B2: 3.07114	Sterimol/B3: 5.15827
Sterimol/B4: 5.69863	Sterimol/L: 17.309

Surface and Volume Properties
Accessible surface: 537.301	Positive charged surface: 345.777	Negative charged surface: 191.524	Volume: 275.25
Hydrophobic surface: 398.67	Hydrophilic surface: 138.631

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:

MMs01749483
IBS-ZINC00536145