MMsINC Database Search


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MMsINC code: MMs03007824

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)C(O)=C1c1ccc(O)cc1

InChI:

InChI=1/C15H9NO6/c17-10-4-1-8(2-5-10)15-14(19)13(18)11-7-9(16(20)21)3-6-12(11)22-15/h1-7,17,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5709 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -4.65085	SlogP: 2.8023	Reactive groups: 1

Topological Properties
Globularity: 0.0307981	Sterimol/B1: 2.097	Sterimol/B2: 3.18071	Sterimol/B3: 3.65392
Sterimol/B4: 5.6871	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 484.889	Positive charged surface: 239.453	Negative charged surface: 245.436	Volume: 247.75
Hydrophobic surface: 273.657	Hydrophilic surface: 211.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.