MMsINC Database Search


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MMsINC code: MMs00660440

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(-n2c(ccc2C)C)cc1)CC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H18N2O5/c1-14-3-4-15(2)22(14)18-9-7-17(8-10-18)21(25)28-13-20(24)16-5-11-19(12-6-16)23(26)27/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.59 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.44396	SlogP: 4.04204	Reactive groups: 0

Topological Properties
Globularity: 0.0318894	Sterimol/B1: 2.41954	Sterimol/B2: 2.53751	Sterimol/B3: 5.2975
Sterimol/B4: 6.33709	Sterimol/L: 21.4036

Surface and Volume Properties
Accessible surface: 654.764	Positive charged surface: 330.816	Negative charged surface: 323.948	Volume: 349.25
Hydrophobic surface: 489.678	Hydrophilic surface: 165.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.