MMsINC Database Search


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MMsINC code: MMs02195258

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1cccc1COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H9NO5/c14-12(18-8-11-2-1-7-17-11)9-3-5-10(6-4-9)13(15)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0831 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.07631	SlogP: 2.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0339017	Sterimol/B1: 2.99213	Sterimol/B2: 3.19721	Sterimol/B3: 3.50162
Sterimol/B4: 5.35486	Sterimol/L: 15.2563

Surface and Volume Properties
Accessible surface: 456.914	Positive charged surface: 195.7	Negative charged surface: 261.214	Volume: 214.875
Hydrophobic surface: 319.065	Hydrophilic surface: 137.849

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.