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PUBCHEM-ZINC05194660

MMsINC code: MMs03222805

Type: Ionized
Formula: C₂₁H₂₆NO₃+

SMILES:

O(C(=O)C(O)(C#CC(C)=C)c1ccccc1)C1C2[NH+](C(CC1)CC2)C

InChI:

InChI=1/C21H25NO3/c1-15(2)13-14-21(24,16-7-5-4-6-8-16)20(23)25-19-12-10-17-9-11-18(19)22(17)3/h4-8,17-19,24H,1,9-12H2,2-3H3/p+1/t17-,18+,19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1198 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -4.9241	SlogP: 1.51651	Reactive groups: 0

Topological Properties
Globularity: 0.121546	Sterimol/B1: 2.31817	Sterimol/B2: 3.28843	Sterimol/B3: 4.37682
Sterimol/B4: 9.56888	Sterimol/L: 16.0324

Surface and Volume Properties
Accessible surface: 632.616	Positive charged surface: 427.353	Negative charged surface: 205.264	Volume: 352.875
Hydrophobic surface: 521.533	Hydrophilic surface: 111.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03222804
PUBCHEM-ZINC05194660