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MMsINC code: MMs00797339

Type: Ionized
Formula: C₁₉H₃₀NO₄+

SMILES:

O(CC(O)C[NH2+]C1CCCCCC1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H29NO4/c1-14(21)15-9-10-18(19(11-15)23-2)24-13-17(22)12-20-16-7-5-3-4-6-8-16/h9-11,16-17,20,22H,3-8,12-13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.048 kcal/mol

Physical Properties
Molecular Weight: 336.452 g/mol	logS: -3.32428	SlogP: 1.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0309858	Sterimol/B1: 2.07848	Sterimol/B2: 3.4672	Sterimol/B3: 3.72081
Sterimol/B4: 8.42268	Sterimol/L: 19.8577

Surface and Volume Properties
Accessible surface: 646.537	Positive charged surface: 507.996	Negative charged surface: 138.541	Volume: 349.5
Hydrophobic surface: 547.53	Hydrophilic surface: 99.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00797338
CHEMBRIDGE-ZINC04839730