MMsINC Database Search


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MMsINC code: MMs01782853

Type: Neutral
Formula: C₂₂H₁₇F₂NO₄

SMILES:

Fc1cc(NC(=O)CCC=2C(Oc3c(cc4c(occ4C)c3)C=2C)=O)ccc1F

InChI:

InChI=1/C22H17F2NO4/c1-11-10-28-19-9-20-16(8-15(11)19)12(2)14(22(27)29-20)4-6-21(26)25-13-3-5-17(23)18(24)7-13/h3,5,7-10H,4,6H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1978 kcal/mol

Physical Properties
Molecular Weight: 397.377 g/mol	logS: -7.06702	SlogP: 5.13082	Reactive groups: 0

Topological Properties
Globularity: 0.0340091	Sterimol/B1: 2.02384	Sterimol/B2: 2.96956	Sterimol/B3: 3.97375
Sterimol/B4: 7.07592	Sterimol/L: 20.6746

Surface and Volume Properties
Accessible surface: 637.52	Positive charged surface: 323.27	Negative charged surface: 308.445	Volume: 349.625
Hydrophobic surface: 530.216	Hydrophilic surface: 107.304

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

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Ions/Tautomers related molecules: no related molecules available.