MMsINC Database Search


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MMsINC code: MMs03477158

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1cccnc1)C(CC)C

InChI:

InChI=1/C10H13NO2/c1-3-8(2)13-10(12)9-5-4-6-11-7-9/h4-8H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7094 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.36466	SlogP: 2.0369	Reactive groups: 0

Topological Properties
Globularity: 0.105985	Sterimol/B1: 2.27042	Sterimol/B2: 2.52592	Sterimol/B3: 4.00878
Sterimol/B4: 5.80817	Sterimol/L: 12.2368

Surface and Volume Properties
Accessible surface: 400.704	Positive charged surface: 279.282	Negative charged surface: 121.422	Volume: 185.625
Hydrophobic surface: 314.312	Hydrophilic surface: 86.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.