MMsINC Database Search


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MMsINC code: MMs00619585

Type: Neutral
Formula: C₁₀H₁₄NO₂+

SMILES:

O(C(=O)c1ccc([n+](c1)C)C)CC

InChI:

InChI=1/C10H14NO2/c1-4-13-10(12)9-6-5-8(2)11(3)7-9/h5-7H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2004 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -1.01869	SlogP: 1.35542	Reactive groups: 0

Topological Properties
Globularity: 0.0210532	Sterimol/B1: 2.37571	Sterimol/B2: 2.50746	Sterimol/B3: 3.57112
Sterimol/B4: 4.56192	Sterimol/L: 13.3787

Surface and Volume Properties
Accessible surface: 412.734	Positive charged surface: 307.74	Negative charged surface: 104.994	Volume: 185.875
Hydrophobic surface: 305.424	Hydrophilic surface: 107.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.