MMsINC Database Search


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MMsINC code: MMs01996201

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C15H23NO4/c1-3-12(9-17)16-8-13(19)10-20-15-7-5-4-6-14(15)11(2)18/h4-7,12-13,16-17,19H,3,8-10H2,1-2H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3828 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.61398	SlogP: -0.0368	Reactive groups: 0

Topological Properties
Globularity: 0.0445618	Sterimol/B1: 2.53082	Sterimol/B2: 3.60988	Sterimol/B3: 4.05827
Sterimol/B4: 6.34586	Sterimol/L: 16.0117

Surface and Volume Properties
Accessible surface: 549.401	Positive charged surface: 396.459	Negative charged surface: 152.942	Volume: 289
Hydrophobic surface: 427.508	Hydrophilic surface: 121.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01996200
IFLAB-ZINC02701406