MMsINC Database Search


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MMsINC code: MMs00448594

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C2=C(C3=C(CCCC3)C1=O)C(=O)Nc1c2cccc1

InChI:

InChI=1/C16H13NO3/c18-15-13-9-5-1-2-6-10(9)16(19)20-14(13)11-7-3-4-8-12(11)17-15/h3-4,7-8H,1-2,5-6H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.928 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.94912	SlogP: 2.7772	Reactive groups: 0

Topological Properties
Globularity: 0.0217181	Sterimol/B1: 2.93466	Sterimol/B2: 2.96591	Sterimol/B3: 3.75985
Sterimol/B4: 5.73975	Sterimol/L: 14.2903

Surface and Volume Properties
Accessible surface: 448.57	Positive charged surface: 284.936	Negative charged surface: 163.634	Volume: 242.5
Hydrophobic surface: 342.277	Hydrophilic surface: 106.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.