MMsINC Database Search


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MMsINC code: MMs00434167

Type: Neutral
Formula: C₁₆H₁₆N₂O₇

SMILES:

O(CC(OC)=O)c1ccc(cc1)\C=C\1/NC(=O)N(CC(OC)=O)C/1=O

InChI:

InChI=1/C16H16N2O7/c1-23-13(19)8-18-15(21)12(17-16(18)22)7-10-3-5-11(6-4-10)25-9-14(20)24-2/h3-7H,8-9H2,1-2H3,(H,17,22)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6929 kcal/mol

Physical Properties
Molecular Weight: 348.311 g/mol	logS: -3.24048	SlogP: 0.3041	Reactive groups: 1

Topological Properties
Globularity: 0.0302602	Sterimol/B1: 2.27013	Sterimol/B2: 2.43353	Sterimol/B3: 4.00546
Sterimol/B4: 9.87858	Sterimol/L: 16.8912

Surface and Volume Properties
Accessible surface: 611.006	Positive charged surface: 423.364	Negative charged surface: 187.642	Volume: 304.125
Hydrophobic surface: 413.969	Hydrophilic surface: 197.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.