MMsINC Database Search


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

PUBCHEM-ZINC05821324

MMsINC code: MMs03400374

Type: Ionized
Formula: C₇H₁₈NO₂+

SMILES:

OC(C[NH2+]CCCC)CO

InChI:

InChI=1/C7H17NO2/c1-2-3-4-8-5-7(10)6-9/h7-10H,2-6H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.226 g/mol	logS: 0.02779	SlogP: -1.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0508527	Sterimol/B1: 2.73426	Sterimol/B2: 2.79508	Sterimol/B3: 2.96102
Sterimol/B4: 3.61321	Sterimol/L: 14.1459

Surface and Volume Properties
Accessible surface: 386.786	Positive charged surface: 326.562	Negative charged surface: 60.2242	Volume: 166
Hydrophobic surface: 254.246	Hydrophilic surface: 132.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03400373
PUBCHEM-ZINC05821324