MMsINC Database Search


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MMsINC code: MMs02638719

Type: Neutral
Formula: C₁₆H₁₁NO₆

SMILES:

O1C(=C\C(=C/c2oc([N+](=O)[O-])cc2)\C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H11NO6/c1-21-12-4-2-10(3-5-12)14-9-11(16(18)23-14)8-13-6-7-15(22-13)17(19)20/h2-9H,1H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.56 kcal/mol

Physical Properties
Molecular Weight: 313.265 g/mol	logS: -5.99378	SlogP: 3.1777	Reactive groups: 0

Topological Properties
Globularity: 0.00219524	Sterimol/B1: 2.37505	Sterimol/B2: 2.37505	Sterimol/B3: 3.75768
Sterimol/B4: 5.21072	Sterimol/L: 18.8487

Surface and Volume Properties
Accessible surface: 536.821	Positive charged surface: 286.016	Negative charged surface: 250.805	Volume: 272.75
Hydrophobic surface: 383.01	Hydrophilic surface: 153.811

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.