MMsINC Database Search


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MMsINC code: MMs01408766

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O7/c1-24-13-7-8-15(25-2)14(9-13)18-16(20)10-26-17(21)11-3-5-12(6-4-11)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.522 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.65403	SlogP: 2.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0136992	Sterimol/B1: 2.53983	Sterimol/B2: 2.66837	Sterimol/B3: 3.38854
Sterimol/B4: 9.26764	Sterimol/L: 18.4921

Surface and Volume Properties
Accessible surface: 615.738	Positive charged surface: 379.528	Negative charged surface: 236.21	Volume: 315.875
Hydrophobic surface: 437.54	Hydrophilic surface: 178.198

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