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MMsINC code: MMs01725324

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

O1CC[NH2+]C(C)C1c1ccccc1

InChI:

InChI=1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0582 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.71968	SlogP: 0.8053	Reactive groups: 0

Topological Properties
Globularity: 0.191662	Sterimol/B1: 2.06277	Sterimol/B2: 2.73195	Sterimol/B3: 4.62098
Sterimol/B4: 5.19478	Sterimol/L: 12.1422

Surface and Volume Properties
Accessible surface: 392.89	Positive charged surface: 290.115	Negative charged surface: 102.775	Volume: 193.625
Hydrophobic surface: 329.592	Hydrophilic surface: 63.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01725323
FDA-ZINC00896868