MMsINC Database Search


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MMsINC code: MMs00679131

Type: Neutral
Formula: C₂₃H₁₅NO₄

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H15NO4/c25-23(17-8-2-1-3-9-17)18-13-14-22(20(15-18)24(26)27)28-21-12-6-10-16-7-4-5-11-19(16)21/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.076 kcal/mol

Physical Properties
Molecular Weight: 369.376 g/mol	logS: -7.90851	SlogP: 5.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0896257	Sterimol/B1: 3.99087	Sterimol/B2: 4.14945	Sterimol/B3: 4.43869
Sterimol/B4: 4.66046	Sterimol/L: 17.2879

Surface and Volume Properties
Accessible surface: 606.754	Positive charged surface: 282.287	Negative charged surface: 317.539	Volume: 340.375
Hydrophobic surface: 496.947	Hydrophilic surface: 109.807

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.