MMsINC Database Search


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

MMsINC code: MMs02848115

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

O(C(=O)C(O)(C(C)=C)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C17H23NO3/c1-13(2)17(20,14-7-5-4-6-8-14)16(19)21-15-9-11-18(3)12-10-15/h4-8,15,20H,1,9-12H2,2-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4783 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.50313	SlogP: 0.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0956547	Sterimol/B1: 2.29711	Sterimol/B2: 3.46543	Sterimol/B3: 4.90903
Sterimol/B4: 7.24022	Sterimol/L: 14.6924

Surface and Volume Properties
Accessible surface: 549.891	Positive charged surface: 398.481	Negative charged surface: 151.41	Volume: 303.25
Hydrophobic surface: 437.379	Hydrophilic surface: 112.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02848114
PUBCHEM-ZINC02009196