MMsINC Database Search


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MMsINC code: MMs02369347

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)C

InChI:

InChI=1/C11H17NO/c1-9(12(2)3)10-5-7-11(13-4)8-6-10/h5-9H,1-4H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9824 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.60953	SlogP: 0.9962	Reactive groups: 0

Topological Properties
Globularity: 0.140319	Sterimol/B1: 1.99593	Sterimol/B2: 3.14433	Sterimol/B3: 3.7165
Sterimol/B4: 5.61069	Sterimol/L: 13.195

Surface and Volume Properties
Accessible surface: 417.85	Positive charged surface: 342.177	Negative charged surface: 75.673	Volume: 205.5
Hydrophobic surface: 344.483	Hydrophilic surface: 73.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02369346
NCID-ZINC01765117