MMsINC Database Search


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MMsINC code: MMs00655654

Type: Neutral
Formula: C₁₄H₁₆Cl₃NO₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C14H16Cl3NO3/c1-8-5-18(6-9(2)21-8)14(19)7-20-13-4-11(16)10(15)3-12(13)17/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7921 kcal/mol

Physical Properties
Molecular Weight: 352.645 g/mol	logS: -4.65061	SlogP: 3.6614	Reactive groups: 0

Topological Properties
Globularity: 0.0625745	Sterimol/B1: 2.18661	Sterimol/B2: 3.84835	Sterimol/B3: 4.92201
Sterimol/B4: 6.47068	Sterimol/L: 15.5094

Surface and Volume Properties
Accessible surface: 558.381	Positive charged surface: 268.96	Negative charged surface: 289.421	Volume: 296.125
Hydrophobic surface: 473.96	Hydrophilic surface: 84.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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.