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PUBCHEM-ZINC05848801

MMsINC code: MMs03415443

Type: Ionized
Formula: C₇H₁₈NO+

SMILES:

OCC([NH+](CC)CC)C

InChI:

InChI=1/C7H17NO/c1-4-8(5-2)7(3)6-9/h7,9H,4-6H2,1-3H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1174 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.227 g/mol	logS: -0.24313	SlogP: -0.7081	Reactive groups: 0

Topological Properties
Globularity: 0.408582	Sterimol/B1: 2.54774	Sterimol/B2: 3.50312	Sterimol/B3: 3.77012
Sterimol/B4: 6.32208	Sterimol/L: 8.53551

Surface and Volume Properties
Accessible surface: 346.941	Positive charged surface: 278.408	Negative charged surface: 68.5335	Volume: 160.375
Hydrophobic surface: 237.283	Hydrophilic surface: 109.658

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

MMs03415442
PUBCHEM-ZINC05848801