MMsINC Database Search


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MMsINC code: MMs00021592

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)CCCC

InChI:

InChI=1/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1614 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.55267	SlogP: 2.0385	Reactive groups: 0

Topological Properties
Globularity: 0.0185716	Sterimol/B1: 2.3764	Sterimol/B2: 2.37683	Sterimol/B3: 3.03226
Sterimol/B4: 4.37355	Sterimol/L: 14.6494

Surface and Volume Properties
Accessible surface: 411.535	Positive charged surface: 303.094	Negative charged surface: 108.441	Volume: 183.125
Hydrophobic surface: 334.595	Hydrophilic surface: 76.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.