MMsINC Database Search


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MMsINC code: MMs01555839

Type: Neutral
Formula: C₂₁H₁₈N₂O₆

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)=O)cccc2

InChI:

InChI=1/C21H18N2O6/c1-13-7-8-16(23(26)27)11-18(13)22-20(24)12-29-21(25)17-9-14-5-3-4-6-15(14)10-19(17)28-2/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.774 kcal/mol

Physical Properties
Molecular Weight: 394.383 g/mol	logS: -6.642	SlogP: 3.86052	Reactive groups: 0

Topological Properties
Globularity: 0.0146957	Sterimol/B1: 2.24589	Sterimol/B2: 3.72722	Sterimol/B3: 3.93579
Sterimol/B4: 8.16984	Sterimol/L: 18.0462

Surface and Volume Properties
Accessible surface: 663.827	Positive charged surface: 371.739	Negative charged surface: 281.27	Volume: 353.25
Hydrophobic surface: 510.803	Hydrophilic surface: 153.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.