MMsINC Database Search


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MMsINC code: MMs03125254

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

OC1(CC[NH+](CC1C)C)C(=O)c1ccccc1

InChI:

InChI=1/C14H19NO2/c1-11-10-15(2)9-8-14(11,17)13(16)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/p+1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1326 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.1149	SlogP: 0.1549	Reactive groups: 0

Topological Properties
Globularity: 0.105152	Sterimol/B1: 2.21185	Sterimol/B2: 3.26523	Sterimol/B3: 3.80938
Sterimol/B4: 6.24032	Sterimol/L: 14.0782

Surface and Volume Properties
Accessible surface: 452.83	Positive charged surface: 327.127	Negative charged surface: 125.704	Volume: 245.5
Hydrophobic surface: 350.356	Hydrophilic surface: 102.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03125253
PUBCHEM-ZINC04480557