MMsINC Database Search


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MMsINC code: MMs03138301

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1OC)C=O

InChI:

InChI=1/C16H13NO3/c1-19-16-8-12(10-18)6-7-15(16)20-11-14-5-3-2-4-13(14)9-17/h2-8,10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3399 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.61058	SlogP: 3.22478	Reactive groups: 1

Topological Properties
Globularity: 0.0076336	Sterimol/B1: 2.3726	Sterimol/B2: 2.37952	Sterimol/B3: 2.50739
Sterimol/B4: 8.47745	Sterimol/L: 14.9691

Surface and Volume Properties
Accessible surface: 516.029	Positive charged surface: 313.341	Negative charged surface: 202.689	Volume: 260.125
Hydrophobic surface: 375.569	Hydrophilic surface: 140.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.