MMsINC Database Search


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MMsINC code: MMs00635193

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13NO4/c20-18(16-6-3-7-17(11-16)19(21)22)23-12-13-8-9-14-4-1-2-5-15(14)10-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0183 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -6.20262	SlogP: 4.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0701582	Sterimol/B1: 3.34398	Sterimol/B2: 4.02094	Sterimol/B3: 4.11862
Sterimol/B4: 5.20948	Sterimol/L: 18.1086

Surface and Volume Properties
Accessible surface: 556.288	Positive charged surface: 253.334	Negative charged surface: 291.883	Volume: 283.125
Hydrophobic surface: 431.719	Hydrophilic surface: 124.569

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.