MMsINC Database Search


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MMsINC code: MMs02826513

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(C)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C14H13NO2/c1-11(12-6-3-2-4-7-12)17-14(16)13-8-5-9-15-10-13/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5861 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.60358	SlogP: 3.0951	Reactive groups: 0

Topological Properties
Globularity: 0.0740437	Sterimol/B1: 2.13149	Sterimol/B2: 2.32136	Sterimol/B3: 4.5877
Sterimol/B4: 6.20759	Sterimol/L: 14.1231

Surface and Volume Properties
Accessible surface: 462.118	Positive charged surface: 285.109	Negative charged surface: 177.009	Volume: 226.625
Hydrophobic surface: 395.294	Hydrophilic surface: 66.824

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.