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PUBCHEM-ZINC05821331

MMsINC code: MMs03400387

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.242 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: 0.0508773	Sterimol/B1: 2.73439	Sterimol/B2: 2.79485	Sterimol/B3: 2.96209
Sterimol/B4: 3.61334	Sterimol/L: 14.1458

Surface and Volume Properties
Accessible surface: 389.602	Positive charged surface: 326.784	Negative charged surface: 62.8173	Volume: 166.25
Hydrophobic surface: 256.013	Hydrophilic surface: 133.589

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

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Parent related molecule:

MMs03400386
PUBCHEM-ZINC05821331