MMsINC Database Search


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MMsINC code: MMs03246582

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C(=O)C(CN)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C14H15NO2/c1-17-14(16)13(9-15)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,9,15H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2959 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.27188	SlogP: 2.0551	Reactive groups: 0

Topological Properties
Globularity: 0.153988	Sterimol/B1: 2.23162	Sterimol/B2: 3.39476	Sterimol/B3: 4.61852
Sterimol/B4: 6.63669	Sterimol/L: 14.3052

Surface and Volume Properties
Accessible surface: 457.779	Positive charged surface: 309.913	Negative charged surface: 138.115	Volume: 231.75
Hydrophobic surface: 373.2	Hydrophilic surface: 84.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.