MMsINC Database Search


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MMsINC code: MMs00502219

Type: Ionized
Formula: C₁₄H₂₂NO₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H21NO3/c1-10(2)15-8-13(17)9-18-14-6-4-12(5-7-14)11(3)16/h4-7,10,13,15,17H,8-9H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0449 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -1.94196	SlogP: 0.6007	Reactive groups: 0

Topological Properties
Globularity: 0.0259124	Sterimol/B1: 2.22934	Sterimol/B2: 2.38816	Sterimol/B3: 3.77874
Sterimol/B4: 5.62348	Sterimol/L: 18.0286

Surface and Volume Properties
Accessible surface: 535.018	Positive charged surface: 370.277	Negative charged surface: 164.741	Volume: 264.5
Hydrophobic surface: 398.704	Hydrophilic surface: 136.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00502218
CHEMBLOCK-ZINC00195595