MMsINC Database Search


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MMsINC code: MMs03945478

Type: Neutral
Formula: C₁₁H₁₃N₂O₂+

SMILES:

O(C(=O)Cc1[nH+]c2c([nH]1)cccc2)CC

InChI:

InChI=1/C11H12N2O2/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7705 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -2.38242	SlogP: 1.08757	Reactive groups: 1

Topological Properties
Globularity: 0.0592507	Sterimol/B1: 2.50993	Sterimol/B2: 3.81387	Sterimol/B3: 3.95784
Sterimol/B4: 3.95844	Sterimol/L: 14.7134

Surface and Volume Properties
Accessible surface: 437.429	Positive charged surface: 306.154	Negative charged surface: 131.276	Volume: 198.875
Hydrophobic surface: 308.758	Hydrophilic surface: 128.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.