MMsINC Database Search


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MMsINC code: MMs00648987

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H16N2O6/c1-28-18-12-6-16(7-13-18)22-20(24)14-4-10-19(11-5-14)29-21(25)15-2-8-17(9-3-15)23(26)27/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.004 kcal/mol

Physical Properties
Molecular Weight: 392.367 g/mol	logS: -6.30954	SlogP: 4.0749	Reactive groups: 0

Topological Properties
Globularity: 0.021561	Sterimol/B1: 3.18152	Sterimol/B2: 3.51328	Sterimol/B3: 3.90246
Sterimol/B4: 4.93433	Sterimol/L: 23.9448

Surface and Volume Properties
Accessible surface: 661.942	Positive charged surface: 345.088	Negative charged surface: 316.853	Volume: 349.625
Hydrophobic surface: 501.901	Hydrophilic surface: 160.041

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.