MMsINC Database Search


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MMsINC code: MMs03518736

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1C\C(=C/c2cc([N+](=O)[O-])ccc2)\C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3727 kcal/mol

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

Topological Properties
Globularity: 0.0316317	Sterimol/B1: 2.46668	Sterimol/B2: 2.76296	Sterimol/B3: 3.13306
Sterimol/B4: 6.67926	Sterimol/L: 15.4955

Surface and Volume Properties
Accessible surface: 481.496	Positive charged surface: 235.343	Negative charged surface: 246.153	Volume: 251.75
Hydrophobic surface: 352.925	Hydrophilic surface: 128.571

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.