MMsINC Database Search


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MMsINC code: MMs00696645

Type: Neutral
Formula: C₂₅H₁₆F₃NO₇

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC(=O)c3cc(C)c([N+](=O)[O-])cc3)c2)C(=O)
C=1c1ccccc1OC

InChI:

InChI=1/C25H16F3NO7/c1-13-11-14(7-10-18(13)29(32)33)24(31)35-15-8-9-17-20(12-15)36-23(25(26,27)28)21(22(17)30)16-5-3-4-6-19(16)34-2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.965 kcal/mol

Physical Properties
Molecular Weight: 499.397 g/mol	logS: -8.75621	SlogP: 6.09962	Reactive groups: 1

Topological Properties
Globularity: 0.0428311	Sterimol/B1: 2.54467	Sterimol/B2: 4.38945	Sterimol/B3: 4.83106
Sterimol/B4: 6.83188	Sterimol/L: 21.9389

Surface and Volume Properties
Accessible surface: 731.026	Positive charged surface: 354.39	Negative charged surface: 376.636	Volume: 408.125
Hydrophobic surface: 510.139	Hydrophilic surface: 220.887

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: 0

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Ions/Tautomers related molecules: no related molecules available.