MMsINC Database Search


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MMsINC code: MMs00091213

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

Oc1ccc(N2C(=O)C(CC2=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H14N2O3/c21-12-7-5-11(6-8-12)20-17(22)9-14(18(20)23)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19,21H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9953 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.53093	SlogP: 2.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0765211	Sterimol/B1: 2.12951	Sterimol/B2: 3.63432	Sterimol/B3: 4.85858
Sterimol/B4: 5.36482	Sterimol/L: 16.7135

Surface and Volume Properties
Accessible surface: 531.248	Positive charged surface: 280.736	Negative charged surface: 245.227	Volume: 280
Hydrophobic surface: 368.781	Hydrophilic surface: 162.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.