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PUBCHEM-ZINC02041888

MMsINC code: MMs02863302

Type: Ionized
Formula: C₇H₁₈NO+

SMILES:

OC(CCC)C[NH+](C)C

InChI:

InChI=1/C7H17NO/c1-4-5-7(9)6-8(2)3/h7,9H,4-6H2,1-3H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3356 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.227 g/mol	logS: -0.3057	SlogP: -0.7081	Reactive groups: 0

Topological Properties
Globularity: 0.0991885	Sterimol/B1: 2.95459	Sterimol/B2: 3.11638	Sterimol/B3: 3.35065
Sterimol/B4: 3.7417	Sterimol/L: 11.9612

Surface and Volume Properties
Accessible surface: 363.844	Positive charged surface: 323.404	Negative charged surface: 40.4404	Volume: 159.75
Hydrophobic surface: 258.634	Hydrophilic surface: 105.21

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

search links for this molecule:

Parent related molecule:

MMs02863301
PUBCHEM-ZINC02041888