MMsINC Database Search


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MMsINC code: MMs02573181

Type: Neutral
Formula: C₁₈H₁₅ClF₃NO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2cc(ccc2)C(F)(F)F)=O)C)cc1

InChI:

InChI=1/C18H15ClF3NO4/c1-11(27-15-7-5-13(19)6-8-15)17(25)26-10-16(24)23-14-4-2-3-12(9-14)18(20,21)22/h2-9,11H,10H2,1H3,(H,23,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.984 kcal/mol

Physical Properties
Molecular Weight: 401.768 g/mol	logS: -5.95791	SlogP: 4.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0269172	Sterimol/B1: 1.98737	Sterimol/B2: 3.799	Sterimol/B3: 4.6906
Sterimol/B4: 4.80872	Sterimol/L: 21.5961

Surface and Volume Properties
Accessible surface: 643.568	Positive charged surface: 279.335	Negative charged surface: 364.232	Volume: 328.625
Hydrophobic surface: 432.475	Hydrophilic surface: 211.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.