MMsINC Database Search


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MMsINC code: MMs00800553

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)c1cc(OCC=C)ccc1

InChI:

InChI=1/C17H16N2O5/c1-3-9-24-14-6-4-5-12(10-14)17(20)18-15-8-7-13(19(21)22)11-16(15)23-2/h3-8,10-11H,1,9H2,2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.361 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.74209	SlogP: 3.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0154914	Sterimol/B1: 2.38911	Sterimol/B2: 2.53517	Sterimol/B3: 3.48881
Sterimol/B4: 7.64528	Sterimol/L: 19.5399

Surface and Volume Properties
Accessible surface: 592.16	Positive charged surface: 327.137	Negative charged surface: 265.022	Volume: 300.125
Hydrophobic surface: 404.292	Hydrophilic surface: 187.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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.