MMsINC Database Search


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MMsINC code: MMs00060076

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCC

InChI:

InChI=1/C10H13NO2/c1-3-11-10(12)8-5-4-6-9(7-8)13-2/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)=34.4921 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.9086	SlogP: 1.4449	Reactive groups: 0

Topological Properties
Globularity: 0.0155191	Sterimol/B1: 2.37605	Sterimol/B2: 2.37613	Sterimol/B3: 3.92482
Sterimol/B4: 4.1949	Sterimol/L: 14.3834

Surface and Volume Properties
Accessible surface: 403.971	Positive charged surface: 282.012	Negative charged surface: 121.959	Volume: 183.875
Hydrophobic surface: 327.766	Hydrophilic surface: 76.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.