MMsINC Database Search


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MMsINC code: MMs02199535

Type: Neutral
Formula: C₂₉H₁₈FNO₄

SMILES:

Fc1ccc(OC(=O)c2ccc(cc2)\C=N/c2ccc(cc2)C2=Cc3c(OC2=O)cccc3)cc
1

InChI:

InChI=1/C29H18FNO4/c30-23-11-15-25(16-12-23)34-28(32)21-7-5-19(6-8-21)18-31-24-13-9-20(10-14-24)26-17-22-3-1-2-4-27(22)35-29(26)33/h1-18H/b31-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.179 kcal/mol

Physical Properties
Molecular Weight: 463.464 g/mol	logS: -8.88227	SlogP: 6.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0723795	Sterimol/B1: 2.31324	Sterimol/B2: 4.53622	Sterimol/B3: 4.97567
Sterimol/B4: 10.0103	Sterimol/L: 17.4044

Surface and Volume Properties
Accessible surface: 739.064	Positive charged surface: 388.856	Negative charged surface: 350.208	Volume: 423.125
Hydrophobic surface: 627.852	Hydrophilic surface: 111.212

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.