MMsINC Database Search


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MMsINC code: MMs02109799

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OCCNC(=O)Cc1ccccc1

InChI:

InChI=1/C10H13NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.581 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.38994	SlogP: 0.33757	Reactive groups: 0

Topological Properties
Globularity: 0.0697496	Sterimol/B1: 2.54307	Sterimol/B2: 3.60019	Sterimol/B3: 3.6324
Sterimol/B4: 3.78915	Sterimol/L: 13.6125

Surface and Volume Properties
Accessible surface: 407.309	Positive charged surface: 280.429	Negative charged surface: 126.88	Volume: 183.875
Hydrophobic surface: 314.236	Hydrophilic surface: 93.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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.