MMsINC Database Search


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MMsINC code: MMs01296938

Type: Neutral
Formula: C₁₈H₁₃F₂NO₅

SMILES:

FC1(F)C(N(C1=O)c1cc2OCCOc2cc1)c1cc2OCOc2cc1

InChI:

InChI=1/C18H13F2NO5/c19-18(20)16(10-1-3-13-14(7-10)26-9-25-13)21(17(18)22)11-2-4-12-15(8-11)24-6-5-23-12/h1-4,7-8,16H,5-6,9H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.831 kcal/mol

Physical Properties
Molecular Weight: 361.3 g/mol	logS: -4.30576	SlogP: 3.4251	Reactive groups: 0

Topological Properties
Globularity: 0.0903279	Sterimol/B1: 3.11674	Sterimol/B2: 4.66511	Sterimol/B3: 5.13717
Sterimol/B4: 5.24322	Sterimol/L: 15.8971

Surface and Volume Properties
Accessible surface: 551.453	Positive charged surface: 319.744	Negative charged surface: 219.78	Volume: 297.875
Hydrophobic surface: 368.414	Hydrophilic surface: 183.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.