MMsINC Database Search


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MMsINC code: MMs01769583

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O1c2c(ccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)C(c2ccccc2OC)=C1C

InChI:

InChI=1/C24H19NO6/c1-15-23(19-5-3-4-6-21(19)29-2)24(26)20-12-11-18(13-22(20)31-15)30-14-16-7-9-17(10-8-16)25(27)28/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.909 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -7.22433	SlogP: 5.4551	Reactive groups: 1

Topological Properties
Globularity: 0.05233	Sterimol/B1: 2.37497	Sterimol/B2: 3.49084	Sterimol/B3: 6.12338
Sterimol/B4: 6.80323	Sterimol/L: 21.8871

Surface and Volume Properties
Accessible surface: 697.501	Positive charged surface: 385.5	Negative charged surface: 312.001	Volume: 383.125
Hydrophobic surface: 574.384	Hydrophilic surface: 123.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.