MMsINC Database Search


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MMsINC code: MMs00577272

Type: Ionized
Formula: C₉H₁₈NO+

SMILES:

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

InChI:

InChI=1/C9H17NO/c1-4-10-6-7(2)9(11)5-8(10)3/h7-8H,4-6H2,1-3H3/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4426 kcal/mol

Physical Properties
Molecular Weight: 156.249 g/mol	logS: -0.56426	SlogP: -0.1114	Reactive groups: 0

Topological Properties
Globularity: 0.249048	Sterimol/B1: 2.60559	Sterimol/B2: 3.00176	Sterimol/B3: 3.56837
Sterimol/B4: 6.36262	Sterimol/L: 10.1798

Surface and Volume Properties
Accessible surface: 362.233	Positive charged surface: 266.688	Negative charged surface: 95.5453	Volume: 176.625
Hydrophobic surface: 254.523	Hydrophilic surface: 107.71

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

search links for this molecule:

Parent related molecule:

MMs00577271
CHEMBLOCK-ZINC04753662