MMsINC Database Search


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MMsINC code: MMs00577174

Type: Neutral
Formula: C₁₄H₉NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0821 kcal/mol

Physical Properties
Molecular Weight: 255.229 g/mol	logS: -5.27079	SlogP: 3.23992	Reactive groups: 0

Topological Properties
Globularity: 0.00902996	Sterimol/B1: 2.54107	Sterimol/B2: 2.58051	Sterimol/B3: 3.21241
Sterimol/B4: 5.23877	Sterimol/L: 14.9888

Surface and Volume Properties
Accessible surface: 444.131	Positive charged surface: 206.948	Negative charged surface: 237.183	Volume: 223.125
Hydrophobic surface: 324.7	Hydrophilic surface: 119.431

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.