MMsINC Database Search


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MMsINC code: MMs00107775

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(CC(O)CNc1cc([N+](=O)[O-])ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N2O4/c22-17(12-20-15-7-4-8-16(11-15)21(23)24)13-25-19-10-3-6-14-5-1-2-9-18(14)19/h1-11,17,20,22H,12-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.135 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.49163	SlogP: 3.5998	Reactive groups: 0

Topological Properties
Globularity: 0.010608	Sterimol/B1: 2.097	Sterimol/B2: 3.30117	Sterimol/B3: 3.67021
Sterimol/B4: 6.62455	Sterimol/L: 19.8938

Surface and Volume Properties
Accessible surface: 608.7	Positive charged surface: 313.261	Negative charged surface: 284.368	Volume: 316.125
Hydrophobic surface: 467.333	Hydrophilic surface: 141.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.