MMsINC Database Search


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MMsINC code: MMs01534207

Type: Neutral
Formula: C₁₀H₁₃F₂NO₂

SMILES:

FC(F)Oc1ccc(cc1OC)CCN

InChI:

InChI=1/C10H13F2NO2/c1-14-9-6-7(4-5-13)2-3-8(9)15-10(11)12/h2-3,6,10H,4-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8409 kcal/mol

Physical Properties
Molecular Weight: 217.215 g/mol	logS: -1.2959	SlogP: 2.21767	Reactive groups: 0

Topological Properties
Globularity: 0.0689157	Sterimol/B1: 2.3659	Sterimol/B2: 2.75943	Sterimol/B3: 2.88589
Sterimol/B4: 7.23165	Sterimol/L: 12.9827

Surface and Volume Properties
Accessible surface: 423.863	Positive charged surface: 294.184	Negative charged surface: 129.68	Volume: 196.125
Hydrophobic surface: 261.574	Hydrophilic surface: 162.289

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

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Ions/Tautomers related molecules

MMs01534208
ENAMINE-ZINC04206428