MMsINC Database Search


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MMsINC code: MMs00003652

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OC1CCC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6004 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.58178	SlogP: 0.4926	Reactive groups: 0

Topological Properties
Globularity: 0.134009	Sterimol/B1: 2.78802	Sterimol/B2: 3.70996	Sterimol/B3: 3.89181
Sterimol/B4: 4.20553	Sterimol/L: 13.13

Surface and Volume Properties
Accessible surface: 420.536	Positive charged surface: 306.929	Negative charged surface: 113.607	Volume: 209.625
Hydrophobic surface: 354.303	Hydrophilic surface: 66.233

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

search links for this molecule:

Parent related molecule:

MMs00003651
ACROSORGANICS-ZINC00066050