MMsINC Database Search


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MMsINC code: MMs02742189

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₄

SMILES:

Clc1cc(cnc1Oc1ccc(OC(C(OC)=O)C)cc1)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.267 kcal/mol

Physical Properties
Molecular Weight: 375.73 g/mol	logS: -4.79731	SlogP: 4.7979	Reactive groups: 0

Topological Properties
Globularity: 0.0406675	Sterimol/B1: 2.31973	Sterimol/B2: 3.28088	Sterimol/B3: 3.78227
Sterimol/B4: 6.85997	Sterimol/L: 18.3812

Surface and Volume Properties
Accessible surface: 607.697	Positive charged surface: 307.196	Negative charged surface: 300.501	Volume: 303.75
Hydrophobic surface: 431.815	Hydrophilic surface: 175.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.