MMsINC Database Search


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MMsINC code: MMs02747297

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H13NO4/c1-23-17-11-10-16(14-4-2-3-5-15(14)17)18(20)12-6-8-13(9-7-12)19(21)22/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.143 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -6.17618	SlogP: 3.9876	Reactive groups: 0

Topological Properties
Globularity: 0.132046	Sterimol/B1: 2.59381	Sterimol/B2: 3.8281	Sterimol/B3: 5.41239
Sterimol/B4: 7.1795	Sterimol/L: 15.8821

Surface and Volume Properties
Accessible surface: 520.664	Positive charged surface: 264.013	Negative charged surface: 249.424	Volume: 281.125
Hydrophobic surface: 405.502	Hydrophilic surface: 115.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.