MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03365819

Type: Ionized
Formula: C₂₀H₃₀NO₃+

SMILES:

O(C(=O)C(O)(C(C)=C)c1ccccc1)C1CC([NH+](C)C(C1)C)(C)C

InChI:

InChI=1/C20H29NO3/c1-14(2)20(23,16-10-8-7-9-11-16)18(22)24-17-12-15(3)21(6)19(4,5)13-17/h7-11,15,17,23H,1,12-13H2,2-6H3/p+1/t15-,17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0474 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.48476	SlogP: 2.1492	Reactive groups: 0

Topological Properties
Globularity: 0.118452	Sterimol/B1: 2.40792	Sterimol/B2: 3.40368	Sterimol/B3: 5.10681
Sterimol/B4: 7.26647	Sterimol/L: 14.6479

Surface and Volume Properties
Accessible surface: 602.342	Positive charged surface: 409.029	Negative charged surface: 193.313	Volume: 355
Hydrophobic surface: 466.546	Hydrophilic surface: 135.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03365818
PUBCHEM-ZINC05735919