MMsINC Database Search


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MMsINC code: MMs02543742

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1ccccc1N)c1ccc(cc1)C

InChI:

InChI=1/C14H13NO2/c1-10-6-8-11(9-7-10)17-14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6147 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.69374	SlogP: 2.79642	Reactive groups: 0

Topological Properties
Globularity: 0.0556783	Sterimol/B1: 3.37588	Sterimol/B2: 3.48865	Sterimol/B3: 3.93777
Sterimol/B4: 4.36972	Sterimol/L: 15.1195

Surface and Volume Properties
Accessible surface: 456.149	Positive charged surface: 274.234	Negative charged surface: 181.915	Volume: 222.75
Hydrophobic surface: 384.628	Hydrophilic surface: 71.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.