MMsINC Database Search


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MMsINC code: MMs01900287

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1C\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C16H11NO4/c18-16-12(10-21-15-4-2-1-3-14(15)16)9-11-5-7-13(8-6-11)17(19)20/h1-9H,10H2/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4959 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.96255	SlogP: 3.2535	Reactive groups: 1

Topological Properties
Globularity: 0.0327577	Sterimol/B1: 2.59826	Sterimol/B2: 2.85176	Sterimol/B3: 3.04029
Sterimol/B4: 7.01751	Sterimol/L: 15.0427

Surface and Volume Properties
Accessible surface: 481.278	Positive charged surface: 233.515	Negative charged surface: 247.762	Volume: 251.375
Hydrophobic surface: 353.536	Hydrophilic surface: 127.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.