MMsINC Database Search


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MMsINC code: MMs03099197

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OCC1CC[NH+](C1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8498 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.45634	SlogP: 0.3501	Reactive groups: 0

Topological Properties
Globularity: 0.0881945	Sterimol/B1: 2.50118	Sterimol/B2: 3.40877	Sterimol/B3: 3.89984
Sterimol/B4: 3.90537	Sterimol/L: 13.9007

Surface and Volume Properties
Accessible surface: 422.109	Positive charged surface: 310.391	Negative charged surface: 111.718	Volume: 211.5
Hydrophobic surface: 355.843	Hydrophilic surface: 66.266

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:

MMs03099196
PUBCHEM-ZINC04202933