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NCID-ZINC05047949

MMsINC code: MMs02432416

Type: Ionized
Formula: C₂₃H₄₄NO₃+

SMILES:

O(C(=O)C(O)(C1CCC(C)C(C)C1C)C1CCCCC1)CC[NH+](CC)CC

InChI:

InChI=1/C23H43NO3/c1-6-24(7-2)15-16-27-22(25)23(26,20-11-9-8-10-12-20)21-14-13-17(3)18(4)19(21)5/h17-21,26H,6-16H2,1-5H3/p+1/t17-,18-,19-,21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0846 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.609 g/mol	logS: -6.21849	SlogP: 3.084	Reactive groups: 0

Topological Properties
Globularity: 0.127176	Sterimol/B1: 2.85827	Sterimol/B2: 4.37107	Sterimol/B3: 5.86044
Sterimol/B4: 7.35054	Sterimol/L: 16.568

Surface and Volume Properties
Accessible surface: 651.991	Positive charged surface: 515.367	Negative charged surface: 136.624	Volume: 428.375
Hydrophobic surface: 522.154	Hydrophilic surface: 129.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs02432415
NCID-ZINC05047949