MMsINC Database Search


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MMsINC code: MMs00604809

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

Oc1cc2c(cc1C(OCc1ccc([N+](=O)[O-])cc1)=O)cccc2

InChI:

InChI=1/C18H13NO5/c20-17-10-14-4-2-1-3-13(14)9-16(17)18(21)24-11-12-5-7-15(8-6-12)19(22)23/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1566 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -5.84067	SlogP: 4.077	Reactive groups: 0

Topological Properties
Globularity: 0.0453612	Sterimol/B1: 2.56162	Sterimol/B2: 3.59355	Sterimol/B3: 3.69673
Sterimol/B4: 7.91006	Sterimol/L: 16.6126

Surface and Volume Properties
Accessible surface: 562.521	Positive charged surface: 269.977	Negative charged surface: 281.474	Volume: 290.125
Hydrophobic surface: 402.041	Hydrophilic surface: 160.48

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.