MMsINC Database Search


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MMsINC code: MMs02495597

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O1C2(N(C)C(=O)c3c(NC2=O)cccc3)C1c1cc(O)ccc1

InChI:

InChI=1/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9754 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.52934	SlogP: 1.9796	Reactive groups: 1

Topological Properties
Globularity: 0.261513	Sterimol/B1: 2.66226	Sterimol/B2: 2.95391	Sterimol/B3: 5.50128
Sterimol/B4: 7.91414	Sterimol/L: 11.8374

Surface and Volume Properties
Accessible surface: 482.715	Positive charged surface: 289.548	Negative charged surface: 193.167	Volume: 277.125
Hydrophobic surface: 330.009	Hydrophilic surface: 152.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.