MMsINC Database Search


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MMsINC code: MMs01996193

Type: Ionized
Formula: C₁₅H₂₄NO₃+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C(=O)C

InChI:

InChI=1/C15H23NO3/c1-11(17)13-7-5-6-8-14(13)19-10-12(18)9-16-15(2,3)4/h5-8,12,16,18H,9-10H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7491 kcal/mol

Physical Properties
Molecular Weight: 266.361 g/mol	logS: -2.26917	SlogP: 0.9908	Reactive groups: 0

Topological Properties
Globularity: 0.0679834	Sterimol/B1: 2.22394	Sterimol/B2: 3.41458	Sterimol/B3: 4.09251
Sterimol/B4: 7.55388	Sterimol/L: 15.7338

Surface and Volume Properties
Accessible surface: 534.651	Positive charged surface: 373.615	Negative charged surface: 161.037	Volume: 284.125
Hydrophobic surface: 410.295	Hydrophilic surface: 124.356

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:

MMs01996192
IFLAB-ZINC02701394