MMsINC Database Search


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MMsINC code: MMs01285733

Type: Neutral
Formula: C₁₄H₁₈Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(OCCc1ccccc1)NC(OC(C)C)=O

InChI:

InChI=1/C14H18Cl3NO3/c1-10(2)21-13(19)18-12(14(15,16)17)20-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6059 kcal/mol

Physical Properties
Molecular Weight: 354.661 g/mol	logS: -4.75485	SlogP: 4.49647	Reactive groups: 0

Topological Properties
Globularity: 0.112814	Sterimol/B1: 2.44818	Sterimol/B2: 2.97637	Sterimol/B3: 4.37124
Sterimol/B4: 10.027	Sterimol/L: 13.5088

Surface and Volume Properties
Accessible surface: 604.248	Positive charged surface: 281.718	Negative charged surface: 322.529	Volume: 306.375
Hydrophobic surface: 360.423	Hydrophilic surface: 243.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.