MMsINC Database Search


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MMsINC code: MMs02896574

Type: Neutral
Formula: C₈H₁₀NO₂+

SMILES:

O(C(=O)c1[n+](cccc1)C)C

InChI:

InChI=1/C8H10NO2/c1-9-6-4-3-5-7(9)8(10)11-2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8476 kcal/mol

Physical Properties
Molecular Weight: 152.173 g/mol	logS: -0.53101	SlogP: 0.6569	Reactive groups: 0

Topological Properties
Globularity: 0.0269457	Sterimol/B1: 2.3615	Sterimol/B2: 2.40719	Sterimol/B3: 2.4963
Sterimol/B4: 5.86934	Sterimol/L: 11.0459

Surface and Volume Properties
Accessible surface: 338.082	Positive charged surface: 261.396	Negative charged surface: 76.6862	Volume: 152.875
Hydrophobic surface: 260.165	Hydrophilic surface: 77.917

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.