MMsINC Database Search


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MMsINC code: MMs02161576

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OCCNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C10H13NO2/c1-8-2-4-9(5-3-8)10(13)11-6-7-12/h2-5,12H,6-7H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4989 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.80239	SlogP: 0.71712	Reactive groups: 0

Topological Properties
Globularity: 0.0230114	Sterimol/B1: 2.57853	Sterimol/B2: 2.7327	Sterimol/B3: 2.9657
Sterimol/B4: 4.83116	Sterimol/L: 13.4324

Surface and Volume Properties
Accessible surface: 402.634	Positive charged surface: 263.544	Negative charged surface: 139.09	Volume: 182.375
Hydrophobic surface: 310.869	Hydrophilic surface: 91.765

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.