MMsINC Database Search


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MMsINC code: MMs01795757

Type: Neutral
Formula: C₂₄H₂₂FNO₄

SMILES:

Fc1ccc(cc1)CNC(=O)CCC=1C(Oc2c(cc3c(oc(C)c3C)c2)C=1C)=O

InChI:

InChI=1/C24H22FNO4/c1-13-15(3)29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)8-9-23(27)26-12-16-4-6-17(25)7-5-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4565 kcal/mol

Physical Properties
Molecular Weight: 407.441 g/mol	logS: -7.02947	SlogP: 5.24424	Reactive groups: 0

Topological Properties
Globularity: 0.0548602	Sterimol/B1: 2.63284	Sterimol/B2: 3.72903	Sterimol/B3: 4.58138
Sterimol/B4: 7.54495	Sterimol/L: 21.3312

Surface and Volume Properties
Accessible surface: 693.405	Positive charged surface: 391.136	Negative charged surface: 296.464	Volume: 381.75
Hydrophobic surface: 577.771	Hydrophilic surface: 115.634

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.