MMsINC Database Search


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MMsINC code: MMs00043262

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(Nc1ccccc1CC)C

InChI:

InChI=1/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1639 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.27002	SlogP: 2.20737	Reactive groups: 0

Topological Properties
Globularity: 0.0856769	Sterimol/B1: 2.15978	Sterimol/B2: 2.54106	Sterimol/B3: 3.45294
Sterimol/B4: 7.48974	Sterimol/L: 10.8449

Surface and Volume Properties
Accessible surface: 369.232	Positive charged surface: 227.599	Negative charged surface: 141.634	Volume: 175.25
Hydrophobic surface: 309.064	Hydrophilic surface: 60.168

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.