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MMsINC code: MMs02860205

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(C(C[NH+](C)C)c1ccccc1)C

InChI:

InChI=1/C11H17NO/c1-12(2)9-11(13-3)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0662 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.37458	SlogP: 0.6141	Reactive groups: 0

Topological Properties
Globularity: 0.204667	Sterimol/B1: 2.66194	Sterimol/B2: 3.80803	Sterimol/B3: 4.75394
Sterimol/B4: 4.78799	Sterimol/L: 12.2811

Surface and Volume Properties
Accessible surface: 420.323	Positive charged surface: 342.209	Negative charged surface: 78.1135	Volume: 206.875
Hydrophobic surface: 367.012	Hydrophilic surface: 53.311

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

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Parent related molecule:

MMs02860204
PUBCHEM-ZINC02033804