MMsINC Database Search


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MMsINC code: MMs03498270

Type: Neutral
Formula: C₂₇H₂₄FNO₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C27H24FNO2/c1-27(2,3)20-12-8-18(9-13-20)17-31-26(30)23-16-25(19-10-14-21(28)15-11-19)29-24-7-5-4-6-22(23)24/h4-16H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.01 kcal/mol

Physical Properties
Molecular Weight: 413.492 g/mol	logS: -8.83279	SlogP: 6.9618	Reactive groups: 0

Topological Properties
Globularity: 0.0387789	Sterimol/B1: 3.00951	Sterimol/B2: 4.32108	Sterimol/B3: 5.70099
Sterimol/B4: 8.46338	Sterimol/L: 18.4772

Surface and Volume Properties
Accessible surface: 721.096	Positive charged surface: 397.139	Negative charged surface: 313.509	Volume: 407.875
Hydrophobic surface: 613.946	Hydrophilic surface: 107.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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.