MMsINC Database Search


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MMsINC code: MMs02297837

Type: Neutral
Formula: C₂₃H₂₀FNO₄

SMILES:

Fc1ccc(cc1)CCNC(=O)c1cc(ccc1O)\C=C\c1cc(O)ccc1O

InChI:

InChI=1/C23H20FNO4/c24-18-6-2-15(3-7-18)11-12-25-23(29)20-13-16(4-9-22(20)28)1-5-17-14-19(26)8-10-21(17)27/h1-10,13-14,26-28H,11-12H2,(H,25,29)/b5-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.955 kcal/mol

Physical Properties
Molecular Weight: 393.414 g/mol	logS: -5.13024	SlogP: 4.08537	Reactive groups: 0

Topological Properties
Globularity: 0.0227786	Sterimol/B1: 2.42223	Sterimol/B2: 4.75695	Sterimol/B3: 4.82889
Sterimol/B4: 7.73636	Sterimol/L: 20.9735

Surface and Volume Properties
Accessible surface: 686.024	Positive charged surface: 383.443	Negative charged surface: 302.581	Volume: 365.75
Hydrophobic surface: 509.783	Hydrophilic surface: 176.241

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.