MMsINC Database Search


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MMsINC code: MMs00756794

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O=C1c2c(cccc2NC(=O)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13NO3/c1-2-14(19)18-13-9-5-8-12-15(13)17(21)11-7-4-3-6-10(11)16(12)20/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5103 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.29622	SlogP: 2.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0168968	Sterimol/B1: 2.52057	Sterimol/B2: 2.9807	Sterimol/B3: 3.62512
Sterimol/B4: 6.80692	Sterimol/L: 15.2085

Surface and Volume Properties
Accessible surface: 487.318	Positive charged surface: 283.891	Negative charged surface: 203.426	Volume: 260.25
Hydrophobic surface: 368.66	Hydrophilic surface: 118.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.