MMsINC Database Search


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

MMsINC code: MMs01730943

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7593 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.47836	SlogP: 0.5138	Reactive groups: 0

Topological Properties
Globularity: 0.0998953	Sterimol/B1: 2.70868	Sterimol/B2: 3.56364	Sterimol/B3: 5.03529
Sterimol/B4: 5.0673	Sterimol/L: 15.8748

Surface and Volume Properties
Accessible surface: 544.702	Positive charged surface: 391.834	Negative charged surface: 152.868	Volume: 295.875
Hydrophobic surface: 456.168	Hydrophilic surface: 88.534

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:

MMs01730942
IBS-ZINC00156532