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MMsINC code: MMs01192565

Type: Tautomer
Formula: C₂₃H₁₇F₂NO₃

SMILES:

Fc1ccccc1COc1c2cc(n(c2ccc1)Cc1ccc(F)cc1)C(O)=O

InChI:

InChI=1/C23H17F2NO3/c24-17-10-8-15(9-11-17)13-26-20-6-3-7-22(18(20)12-21(26)23(27)28)29-14-16-4-1-2-5-19(16)25/h1-12H,13-14H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2707 kcal/mol

Physical Properties
Molecular Weight: 393.389 g/mol	logS: -5.86725	SlogP: 5.7778	Reactive groups: 0

Topological Properties
Globularity: 0.070815	Sterimol/B1: 3.64677	Sterimol/B2: 4.1377	Sterimol/B3: 4.24561
Sterimol/B4: 7.31108	Sterimol/L: 17.4389

Surface and Volume Properties
Accessible surface: 629.303	Positive charged surface: 309.05	Negative charged surface: 314.717	Volume: 354.25
Hydrophobic surface: 531.669	Hydrophilic surface: 97.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Parent related molecule:

MMs01192564
COMGENEX-ZINC06713879