MMsINC Database Search


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MMsINC code: MMs02294877

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OC(C[NH+](Cc1ccccc1)C)C

InChI:

InChI=1/C11H17NO/c1-10(13)8-12(2)9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1668 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.35661	SlogP: 0.3485	Reactive groups: 0

Topological Properties
Globularity: 0.096863	Sterimol/B1: 3.00075	Sterimol/B2: 3.71968	Sterimol/B3: 3.80048
Sterimol/B4: 4.41848	Sterimol/L: 13.1547

Surface and Volume Properties
Accessible surface: 414.187	Positive charged surface: 307.634	Negative charged surface: 106.553	Volume: 206
Hydrophobic surface: 331.986	Hydrophilic surface: 82.201

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:

MMs02294876
NCID-ZINC01656361