MMsINC Database Search


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MMsINC code: MMs00260969

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O=C1c2c(N(CCC(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C17H13NO3/c19-15(12-6-2-1-3-7-12)10-11-18-14-9-5-4-8-13(14)16(20)17(18)21/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9403 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.9159	SlogP: 2.4889	Reactive groups: 0

Topological Properties
Globularity: 0.102974	Sterimol/B1: 3.21847	Sterimol/B2: 3.79826	Sterimol/B3: 4.79472
Sterimol/B4: 5.7495	Sterimol/L: 15.0577

Surface and Volume Properties
Accessible surface: 511.589	Positive charged surface: 263.915	Negative charged surface: 247.674	Volume: 264.75
Hydrophobic surface: 386.628	Hydrophilic surface: 124.961

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.