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CHEMBLOCK-ZINC04342483

MMsINC code: MMs00547418

Type: Ionized
Formula: C₈H₁₆NO+

SMILES:

O=C1CC[NH+](C)C(C)C1C

InChI:

InChI=1/C8H15NO/c1-6-7(2)9(3)5-4-8(6)10/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1462 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: 0.295328	Sterimol/B1: 2.34431	Sterimol/B2: 3.15363	Sterimol/B3: 4.12148
Sterimol/B4: 5.46911	Sterimol/L: 8.76812

Surface and Volume Properties
Accessible surface: 334.209	Positive charged surface: 257.422	Negative charged surface: 76.7862	Volume: 157.75
Hydrophobic surface: 228.745	Hydrophilic surface: 105.464

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:

MMs00547417
CHEMBLOCK-ZINC04342483