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PUBCHEM-ZINC05762796

MMsINC code: MMs03376184

Type: Ionized
Formula: C₉H₂₀NO+

SMILES:

OCCC([NH2+]C1CCCC1)C

InChI:

InChI=1/C9H19NO/c1-8(6-7-11)10-9-4-2-3-5-9/h8-11H,2-7H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0813 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.265 g/mol	logS: -0.61545	SlogP: 0.2633	Reactive groups: 0

Topological Properties
Globularity: 0.167548	Sterimol/B1: 1.969	Sterimol/B2: 3.1939	Sterimol/B3: 3.84629
Sterimol/B4: 5.84324	Sterimol/L: 11.465

Surface and Volume Properties
Accessible surface: 388.601	Positive charged surface: 309.875	Negative charged surface: 78.7253	Volume: 183
Hydrophobic surface: 305.458	Hydrophilic surface: 83.143

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:

MMs03376183
PUBCHEM-ZINC05762796