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NCID-ZINC01759085

MMsINC code: MMs02366355

Type: Ionized
Formula: C₅H₁₄NO+

SMILES:

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

InChI:

InChI=1/C5H13NO/c1-5(4-7)6(2)3/h5,7H,4H2,1-3H3/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 104.173 g/mol	logS: 0.41129	SlogP: -1.4883	Reactive groups: 0

Topological Properties
Globularity: 0.299	Sterimol/B1: 2.22202	Sterimol/B2: 2.90763	Sterimol/B3: 3.26334
Sterimol/B4: 5.32762	Sterimol/L: 8.19153

Surface and Volume Properties
Accessible surface: 295.421	Positive charged surface: 267.046	Negative charged surface: 28.3746	Volume: 123.25
Hydrophobic surface: 190.775	Hydrophilic surface: 104.646

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:

MMs02366354
NCID-ZINC01759085