MMsINC Database Search


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MMsINC code: MMs03780612

Type: Neutral
Formula: C₁₄H₉NO₄

SMILES:

O1c2c(cc([N+](=O)[O-])c(c2)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0109 kcal/mol

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

Topological Properties
Globularity: 0.0116611	Sterimol/B1: 2.42517	Sterimol/B2: 2.614	Sterimol/B3: 2.69617
Sterimol/B4: 5.83172	Sterimol/L: 13.6796

Surface and Volume Properties
Accessible surface: 443.024	Positive charged surface: 209.16	Negative charged surface: 233.864	Volume: 222.25
Hydrophobic surface: 331.948	Hydrophilic surface: 111.076

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.