MMsINC Database Search


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MMsINC code: MMs01749486

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3406 kcal/mol

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

Topological Properties
Globularity: 0.0202751	Sterimol/B1: 2.19025	Sterimol/B2: 2.76424	Sterimol/B3: 4.02956
Sterimol/B4: 5.18919	Sterimol/L: 19.0594

Surface and Volume Properties
Accessible surface: 556.411	Positive charged surface: 349.574	Negative charged surface: 206.837	Volume: 278.5
Hydrophobic surface: 387.22	Hydrophilic surface: 169.191

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:

MMs01749485
IBS-ZINC00536146