MMsINC Database Search


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

MMsINC code: MMs02737908

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

OC(C[NH+](Cc1cc(ccc1)C)CC(O)C)C

InChI:

InChI=1/C14H23NO2/c1-11-5-4-6-14(7-11)10-15(8-12(2)16)9-13(3)17/h4-7,12-13,16-17H,8-10H2,1-3H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.672 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.9552	SlogP: 0.40792	Reactive groups: 0

Topological Properties
Globularity: 0.280097	Sterimol/B1: 2.22058	Sterimol/B2: 2.72992	Sterimol/B3: 6.1108
Sterimol/B4: 7.47047	Sterimol/L: 12.7207

Surface and Volume Properties
Accessible surface: 497.554	Positive charged surface: 373.42	Negative charged surface: 124.133	Volume: 265.125
Hydrophobic surface: 393.821	Hydrophilic surface: 103.733

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

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:

MMs02737907
PUBCHEM-ZINC00759123