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PUBCHEM-ZINC02160298

MMsINC code: MMs02877854

Type: Ionized
Formula: C₇H₁₈NO+

SMILES:

OCC([NH2+]CCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.58245 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.227 g/mol	logS: -0.50196	SlogP: -0.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0794638	Sterimol/B1: 2.77173	Sterimol/B2: 2.99334	Sterimol/B3: 3.22305
Sterimol/B4: 4.18716	Sterimol/L: 12.2246

Surface and Volume Properties
Accessible surface: 369.346	Positive charged surface: 309.758	Negative charged surface: 59.5879	Volume: 159.125
Hydrophobic surface: 266.243	Hydrophilic surface: 103.103

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:

MMs02877853
PUBCHEM-ZINC02160298