MMsINC Database Search


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MMsINC code: MMs01580117

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)c1ncccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C17H16N2O4/c1-11(20)13-6-8-14(9-7-13)19-16(21)12(2)23-17(22)15-5-3-4-10-18-15/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1623 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.2973	SlogP: 2.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0271655	Sterimol/B1: 2.21283	Sterimol/B2: 2.53827	Sterimol/B3: 3.83559
Sterimol/B4: 7.13416	Sterimol/L: 18.1816

Surface and Volume Properties
Accessible surface: 576.817	Positive charged surface: 336.378	Negative charged surface: 240.439	Volume: 293.75
Hydrophobic surface: 420.727	Hydrophilic surface: 156.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.