MMsINC Database Search


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MMsINC code: MMs03780396

Type: Neutral
Formula: C₁₄H₉NO₄

SMILES:

O1c2c(cc([N+](=O)[O-])cc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H9NO4/c1-8-6-9(15(17)18)7-11-13(16)10-4-2-3-5-12(10)19-14(8)11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0048 kcal/mol

Physical Properties
Molecular Weight: 255.229 g/mol	logS: -4.95734	SlogP: 3.23992	Reactive groups: 0

Topological Properties
Globularity: 0.0106395	Sterimol/B1: 1.969	Sterimol/B2: 2.23172	Sterimol/B3: 2.50568
Sterimol/B4: 7.31909	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 436.417	Positive charged surface: 205.402	Negative charged surface: 231.015	Volume: 221
Hydrophobic surface: 317.574	Hydrophilic surface: 118.843

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.