MMsINC Database Search


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MMsINC code: MMs00805427

Type: Neutral
Formula: C₁₇H₁₃ClF₃NO₃

SMILES:

Clc1ccc(cc1NC(=O)C1Oc2c(OC1C)cccc2)C(F)(F)F

InChI:

InChI=1/C17H13ClF3NO3/c1-9-15(25-14-5-3-2-4-13(14)24-9)16(23)22-12-8-10(17(19,20)21)6-7-11(12)18/h2-9,15H,1H3,(H,22,23)/t9-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.461 kcal/mol

Physical Properties
Molecular Weight: 371.742 g/mol	logS: -5.74896	SlogP: 4.8373	Reactive groups: 0

Topological Properties
Globularity: 0.109291	Sterimol/B1: 2.26598	Sterimol/B2: 2.98286	Sterimol/B3: 4.88681
Sterimol/B4: 8.06409	Sterimol/L: 13.4069

Surface and Volume Properties
Accessible surface: 552.838	Positive charged surface: 236.378	Negative charged surface: 316.459	Volume: 296.875
Hydrophobic surface: 393.43	Hydrophilic surface: 159.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.