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MMsINC code: MMs01698210

Type: Neutral
Formula: C₂₀H₃₄NO₃+

SMILES:

O(CC(O)C[NH+](CCCC)CCCC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C20H33NO3/c1-4-7-13-21(14-8-5-2)15-18(22)16-24-19-11-9-17(10-12-19)20(23)6-3/h9-12,18,22H,4-8,13-16H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6877 kcal/mol

Physical Properties
Molecular Weight: 336.496 g/mol	logS: -3.70866	SlogP: 2.5041	Reactive groups: 0

Topological Properties
Globularity: 0.0456867	Sterimol/B1: 2.37362	Sterimol/B2: 2.49497	Sterimol/B3: 5.12408
Sterimol/B4: 9.56511	Sterimol/L: 20.5326

Surface and Volume Properties
Accessible surface: 706.226	Positive charged surface: 522.142	Negative charged surface: 184.085	Volume: 371.875
Hydrophobic surface: 560.297	Hydrophilic surface: 145.929

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

MMs01698211
ENAMINE-ZINC06788464