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PUBCHEM-ZINC06020793

MMsINC code: MMs03495973

Type: Ionized
Formula: C₇H₁₈NO₂+

SMILES:

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

InChI:

InChI=1/C7H17NO2/c1-6(4-9)8(3)7(2)5-10/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2677 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.226 g/mol	logS: 0.28662	SlogP: -1.7373	Reactive groups: 0

Topological Properties
Globularity: 0.309866	Sterimol/B1: 2.18791	Sterimol/B2: 2.84713	Sterimol/B3: 4.66783
Sterimol/B4: 5.06051	Sterimol/L: 9.67508

Surface and Volume Properties
Accessible surface: 353.619	Positive charged surface: 301.681	Negative charged surface: 51.938	Volume: 165.25
Hydrophobic surface: 221.277	Hydrophilic surface: 132.342

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

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Parent related molecule:

MMs03495972
PUBCHEM-ZINC06020793