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MMsINC code: MMs03029654

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

O(C)c1ccc(OC)cc1C(C[NH3+])C

InChI:

InChI=1/C11H17NO2/c1-8(7-12)10-6-9(13-2)4-5-11(10)14-3/h4-6,8H,7,12H2,1-3H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7609 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.38941	SlogP: 1.0492	Reactive groups: 0

Topological Properties
Globularity: 0.169872	Sterimol/B1: 2.27584	Sterimol/B2: 2.42662	Sterimol/B3: 4.90781
Sterimol/B4: 7.57767	Sterimol/L: 11.549

Surface and Volume Properties
Accessible surface: 423.946	Positive charged surface: 362.568	Negative charged surface: 61.3779	Volume: 210
Hydrophobic surface: 337.253	Hydrophilic surface: 86.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03029653
PUBCHEM-ZINC03635662