MMsINC Database Search


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MMsINC code: MMs03484885

Type: Neutral
Formula: C₁₁H₁₅N₂O₂+

SMILES:

O(CC[n+]1c2c([nH]c1CO)cccc2)C

InChI:

InChI=1/C11H14N2O2/c1-15-7-6-13-10-5-3-2-4-9(10)12-11(13)8-14/h2-5,14H,6-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1367 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -1.41968	SlogP: 1.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0801817	Sterimol/B1: 2.17347	Sterimol/B2: 3.29643	Sterimol/B3: 3.78468
Sterimol/B4: 7.50899	Sterimol/L: 12.7981

Surface and Volume Properties
Accessible surface: 429.478	Positive charged surface: 333.989	Negative charged surface: 95.4893	Volume: 209.5
Hydrophobic surface: 307.652	Hydrophilic surface: 121.826

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

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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Ions/Tautomers related molecules: no related molecules available.