MMsINC Database Search


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MMsINC code: MMs01401597

Type: Neutral
Formula: C₁₇H₁₄Cl₃NO₄

SMILES:

Clc1ccc(Cl)cc1C(OC(C(=O)Nc1cc(Cl)ccc1OC)C)=O

InChI:

InChI=1/C17H14Cl3NO4/c1-9(25-17(23)12-7-10(18)3-5-13(12)20)16(22)21-14-8-11(19)4-6-15(14)24-2/h3-9H,1-2H3,(H,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1369 kcal/mol

Physical Properties
Molecular Weight: 402.661 g/mol	logS: -6.3435	SlogP: 4.8394	Reactive groups: 0

Topological Properties
Globularity: 0.0635776	Sterimol/B1: 2.12463	Sterimol/B2: 3.49113	Sterimol/B3: 5.83058
Sterimol/B4: 7.62253	Sterimol/L: 16.6641

Surface and Volume Properties
Accessible surface: 630.543	Positive charged surface: 290.103	Negative charged surface: 340.439	Volume: 335.125
Hydrophobic surface: 548.17	Hydrophilic surface: 82.373

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.