MMsINC Database Search


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MMsINC code: MMs03805728

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

Oc1ccc2c(cccc2)c1\C=C\C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13NO4/c21-18(14-5-8-15(9-6-14)20(23)24)12-10-17-16-4-2-1-3-13(16)7-11-19(17)22/h1-12,22H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.802 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.26967	SlogP: 4.3497	Reactive groups: 1

Topological Properties
Globularity: 0.0506054	Sterimol/B1: 2.56245	Sterimol/B2: 3.36227	Sterimol/B3: 4.53926
Sterimol/B4: 6.4377	Sterimol/L: 17.4076

Surface and Volume Properties
Accessible surface: 557.19	Positive charged surface: 249.197	Negative charged surface: 296.921	Volume: 293.875
Hydrophobic surface: 401.937	Hydrophilic surface: 155.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.