MMsINC Database Search


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MMsINC code: MMs01725192

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.974 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -5.16946	SlogP: 3.5458	Reactive groups: 1

Topological Properties
Globularity: 0.182749	Sterimol/B1: 2.34973	Sterimol/B2: 3.88605	Sterimol/B3: 4.68259
Sterimol/B4: 8.89079	Sterimol/L: 15.1047

Surface and Volume Properties
Accessible surface: 552.655	Positive charged surface: 274.1	Negative charged surface: 278.555	Volume: 308.25
Hydrophobic surface: 388.462	Hydrophilic surface: 164.193

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