MMsINC Database Search


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MMsINC code: MMs01314880

Type: Neutral
Formula: C₁₁H₁₄F₂NO₃+

SMILES:

FC(F)Oc1ccc(cc1)CC([NH3+])C(OC)=O

InChI:

InChI=1/C11H13F2NO3/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9543 kcal/mol

Physical Properties
Molecular Weight: 246.233 g/mol	logS: -1.6293	SlogP: 1.03387	Reactive groups: 0

Topological Properties
Globularity: 0.0682717	Sterimol/B1: 2.56579	Sterimol/B2: 3.05613	Sterimol/B3: 3.67789
Sterimol/B4: 4.40805	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 454.179	Positive charged surface: 301.297	Negative charged surface: 152.882	Volume: 218.75
Hydrophobic surface: 277.015	Hydrophilic surface: 177.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01314881
ENAMINE-ZINC03223701