MMsINC Database Search


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MMsINC code: MMs02878418

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

OC(CCCC)c1ccc[n+]([O-])c1

InChI:

InChI=1/C10H15NO2/c1-2-3-6-10(12)9-5-4-7-11(13)8-9/h4-5,7-8,10,12H,2-3,6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.658 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -1.79047	SlogP: 1.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0794277	Sterimol/B1: 2.72535	Sterimol/B2: 3.62169	Sterimol/B3: 3.8631
Sterimol/B4: 4.1769	Sterimol/L: 13.4642

Surface and Volume Properties
Accessible surface: 403.312	Positive charged surface: 239.227	Negative charged surface: 164.085	Volume: 188.5
Hydrophobic surface: 300.876	Hydrophilic surface: 102.436

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

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.