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CHEMBLOCK-ZINC03882835

MMsINC code: MMs00540692

Type: Ionized
Formula: C₈H₁₆NO+

SMILES:

O=C1CC([NH+](CC1C)C)C

InChI:

InChI=1/C8H15NO/c1-6-5-9(3)7(2)4-8(6)10/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4256 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.222 g/mol	logS: -0.23705	SlogP: -0.5015	Reactive groups: 0

Topological Properties
Globularity: 0.13609	Sterimol/B1: 2.89202	Sterimol/B2: 2.99256	Sterimol/B3: 3.27656
Sterimol/B4: 5.17176	Sterimol/L: 10.0622

Surface and Volume Properties
Accessible surface: 338.747	Positive charged surface: 268.246	Negative charged surface: 70.5017	Volume: 160
Hydrophobic surface: 234.39	Hydrophilic surface: 104.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00540691
CHEMBLOCK-ZINC03882835