MMsINC Database Search


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MMsINC code: MMs02324820

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(Nc1ccccc1)CCC

InChI:

InChI=1/C10H13NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7066 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.31132	SlogP: 2.4252	Reactive groups: 0

Topological Properties
Globularity: 0.0292813	Sterimol/B1: 2.66545	Sterimol/B2: 2.88261	Sterimol/B3: 3.86962
Sterimol/B4: 3.88171	Sterimol/L: 13.4477

Surface and Volume Properties
Accessible surface: 379.919	Positive charged surface: 250.773	Negative charged surface: 129.146	Volume: 174.875
Hydrophobic surface: 315.282	Hydrophilic surface: 64.637

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