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MMsINC code: MMs01712102

Type: Neutral
Formula: C₂₁H₃₄NO₃+

SMILES:

O(CC(O)C[NH2+]C1CCCCCCC1)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C21H33NO3/c1-17(23)9-10-18-11-13-21(14-12-18)25-16-20(24)15-22-19-7-5-3-2-4-6-8-19/h11-14,19-20,22,24H,2-10,15-16H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5843 kcal/mol

Physical Properties
Molecular Weight: 348.507 g/mol	logS: -3.73251	SlogP: 2.62417	Reactive groups: 1

Topological Properties
Globularity: 0.0298312	Sterimol/B1: 2.44715	Sterimol/B2: 2.71907	Sterimol/B3: 4.37215
Sterimol/B4: 6.02053	Sterimol/L: 22.4741

Surface and Volume Properties
Accessible surface: 692.958	Positive charged surface: 517.146	Negative charged surface: 175.812	Volume: 375.875
Hydrophobic surface: 594.753	Hydrophilic surface: 98.205

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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Ions/Tautomers related molecules

MMs01712103
ENAMINE-ZINC06905199