MMsINC Database Search


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MMsINC code: MMs01629380

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

o1c2c(cc1C(Oc1cc([N+](=O)[O-])ccc1)=O)cccc2

InChI:

InChI=1/C15H9NO5/c17-15(14-8-10-4-1-2-7-13(10)21-14)20-12-6-3-5-11(9-12)16(18)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2359 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -5.88742	SlogP: 3.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0508092	Sterimol/B1: 2.87415	Sterimol/B2: 3.75452	Sterimol/B3: 3.82487
Sterimol/B4: 4.58163	Sterimol/L: 16.5985

Surface and Volume Properties
Accessible surface: 500.641	Positive charged surface: 222.417	Negative charged surface: 272.66	Volume: 243.375
Hydrophobic surface: 370.334	Hydrophilic surface: 130.307

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.