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MMsINC code: MMs02845332

Type: Ionized
Formula: C₁₉H₃₂NO₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1c(C(OCC)=O)c(ccc1C(C)C)C

InChI:

InChI=1/C19H31NO4/c1-7-23-19(22)17-14(6)8-9-16(12(2)3)18(17)24-11-15(21)10-20-13(4)5/h8-9,12-13,15,20-21H,7,10-11H2,1-6H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0346 kcal/mol

Physical Properties
Molecular Weight: 338.468 g/mol	logS: -4.00346	SlogP: 2.00662	Reactive groups: 0

Topological Properties
Globularity: 0.122588	Sterimol/B1: 2.45078	Sterimol/B2: 2.47475	Sterimol/B3: 5.65173
Sterimol/B4: 11.3312	Sterimol/L: 15.2829

Surface and Volume Properties
Accessible surface: 651.222	Positive charged surface: 482.367	Negative charged surface: 168.854	Volume: 359.25
Hydrophobic surface: 501.834	Hydrophilic surface: 149.388

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

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Parent related molecule:

MMs02845331
PUBCHEM-ZINC02004665