MMsINC Database Search


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MMsINC code: MMs02467678

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

OC1(CC[NH+](CC1O)C)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-13-8-7-12(15,11(14)9-13)10-5-3-2-4-6-10/h2-6,11,14-15H,7-9H2,1H3/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2119 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.17747	SlogP: -0.535	Reactive groups: 0

Topological Properties
Globularity: 0.118862	Sterimol/B1: 3.38108	Sterimol/B2: 3.54183	Sterimol/B3: 3.62319
Sterimol/B4: 3.92471	Sterimol/L: 13.1242

Surface and Volume Properties
Accessible surface: 416.531	Positive charged surface: 317.859	Negative charged surface: 98.6721	Volume: 217.75
Hydrophobic surface: 310.443	Hydrophilic surface: 106.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02467677
NCID-ZINC05496262