MMsINC Database Search


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MMsINC code: MMs02212148

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

o1c(ccc1\C=C\C(OCC=C)=O)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H13NO5/c1-2-10-21-16(18)9-7-14-6-8-15(22-14)12-4-3-5-13(11-12)17(19)20/h2-9,11H,1,10H2/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1918 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -5.70564	SlogP: 3.5972	Reactive groups: 0

Topological Properties
Globularity: 0.00671972	Sterimol/B1: 2.15691	Sterimol/B2: 3.08572	Sterimol/B3: 4.19226
Sterimol/B4: 7.41445	Sterimol/L: 17.4587

Surface and Volume Properties
Accessible surface: 560.546	Positive charged surface: 261.701	Negative charged surface: 298.846	Volume: 275
Hydrophobic surface: 371.219	Hydrophilic surface: 189.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.