MMsINC Database Search


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MMsINC code: MMs00675000

Type: Neutral
Formula: C₂₂H₂₀FNO₇

SMILES:

Fc1ccc(cc1)C(=O)C1(CC)C(C1(C(OC)=O)C(OC)=O)c1ccc([N+](=O)[O-
])cc1

InChI:

InChI=1/C22H20FNO7/c1-4-21(18(25)14-5-9-15(23)10-6-14)17(13-7-11-16(12-8-13)24(28)29)22(21,19(26)30-2)20(27)31-3/h5-12,17H,4H2,1-3H3/t17-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.99 kcal/mol

Physical Properties
Molecular Weight: 429.4 g/mol	logS: -5.54862	SlogP: 3.4428	Reactive groups: 0

Topological Properties
Globularity: 0.155033	Sterimol/B1: 2.01063	Sterimol/B2: 3.41973	Sterimol/B3: 4.99277
Sterimol/B4: 9.01256	Sterimol/L: 16.6706

Surface and Volume Properties
Accessible surface: 630.349	Positive charged surface: 357.516	Negative charged surface: 272.833	Volume: 373.5
Hydrophobic surface: 483.242	Hydrophilic surface: 147.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.