MMsINC Database Search


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MMsINC code: MMs01290433

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O=C1c2c(cccc2)C(=O)C(NC(=O)C)=C1c1ccccc1

InChI:

InChI=1/C18H13NO3/c1-11(20)19-16-15(12-7-3-2-4-8-12)17(21)13-9-5-6-10-14(13)18(16)22/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.821 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.67233	SlogP: 2.613	Reactive groups: 1

Topological Properties
Globularity: 0.0642318	Sterimol/B1: 2.4227	Sterimol/B2: 3.11491	Sterimol/B3: 3.308
Sterimol/B4: 8.30868	Sterimol/L: 13.9844

Surface and Volume Properties
Accessible surface: 500.214	Positive charged surface: 262.047	Negative charged surface: 238.166	Volume: 274
Hydrophobic surface: 404.319	Hydrophilic surface: 95.895

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.