MMsINC Database Search


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MMsINC code: MMs01530529

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O1c2c(N=C(CC(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-13-16(19)20-15-9-5-4-8-12(15)17-13/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3659 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -4.72843	SlogP: 2.9511	Reactive groups: 0

Topological Properties
Globularity: 0.0056182	Sterimol/B1: 2.28915	Sterimol/B2: 2.48149	Sterimol/B3: 3.75974
Sterimol/B4: 5.38745	Sterimol/L: 16.1527

Surface and Volume Properties
Accessible surface: 483.055	Positive charged surface: 258.037	Negative charged surface: 225.018	Volume: 245.75
Hydrophobic surface: 387.606	Hydrophilic surface: 95.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.