MMsINC Database Search


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MMsINC code: MMs00448690

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

Oc1cc2N(CC)C(=O)c3c([nH]c4cc(O)ccc34)-c2cc1

InChI:

InChI=1/C17H14N2O3/c1-2-19-14-8-10(21)4-6-12(14)16-15(17(19)22)11-5-3-9(20)7-13(11)18-16/h3-8,18,20-21H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3249 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.89177	SlogP: 3.2262	Reactive groups: 0

Topological Properties
Globularity: 0.0264468	Sterimol/B1: 2.09489	Sterimol/B2: 2.29457	Sterimol/B3: 3.47502
Sterimol/B4: 8.05278	Sterimol/L: 14.924

Surface and Volume Properties
Accessible surface: 504.588	Positive charged surface: 297.864	Negative charged surface: 201.029	Volume: 270.125
Hydrophobic surface: 327.477	Hydrophilic surface: 177.111

Pharmacophoric Properties
Hydrogen bond donors: 3	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.