MMsINC Database Search


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MMsINC code: MMs01358774

Type: Neutral
Formula: C₂₁H₁₈N₂O₇

SMILES:

o1cccc1CNc1ccccc1C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)=O

InChI:

InChI=1/C21H18N2O7/c24-21(18-5-1-2-6-19(18)22-10-17-4-3-7-28-17)29-12-15-9-16(23(25)26)8-14-11-27-13-30-20(14)15/h1-9,22H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.137 kcal/mol

Physical Properties
Molecular Weight: 410.382 g/mol	logS: -5.66159	SlogP: 4.8226	Reactive groups: 0

Topological Properties
Globularity: 0.020842	Sterimol/B1: 2.48122	Sterimol/B2: 2.71423	Sterimol/B3: 3.81612
Sterimol/B4: 9.94615	Sterimol/L: 16.4499

Surface and Volume Properties
Accessible surface: 672.795	Positive charged surface: 367.287	Negative charged surface: 305.509	Volume: 363.125
Hydrophobic surface: 484.102	Hydrophilic surface: 188.693

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: 0

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Ions/Tautomers related molecules: no related molecules available.