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PUBCHEM-ZINC02048067

MMsINC code: MMs02865679

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

OC(CCC[NH2+]C(C)C)C

InChI:

InChI=1/C8H19NO/c1-7(2)9-6-4-5-8(3)10/h7-10H,4-6H2,1-3H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.70316 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.51572	SlogP: 0.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0713636	Sterimol/B1: 2.25225	Sterimol/B2: 3.1171	Sterimol/B3: 3.21182
Sterimol/B4: 4.83925	Sterimol/L: 13.485

Surface and Volume Properties
Accessible surface: 395.153	Positive charged surface: 312.103	Negative charged surface: 83.0499	Volume: 177.625
Hydrophobic surface: 271.403	Hydrophilic surface: 123.75

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:

MMs02865678
PUBCHEM-ZINC02048067