MMsINC Database Search


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MMsINC code: MMs01230554

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-11-3-5-13(6-4-11)10-20-17(21)12(2)22-16-8-7-14(18)9-15(16)19/h3-9,12H,10H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1116 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -5.64544	SlogP: 4.65192	Reactive groups: 0

Topological Properties
Globularity: 0.0600652	Sterimol/B1: 3.06252	Sterimol/B2: 3.74492	Sterimol/B3: 3.91061
Sterimol/B4: 5.96554	Sterimol/L: 18.8575

Surface and Volume Properties
Accessible surface: 598.271	Positive charged surface: 286.987	Negative charged surface: 311.284	Volume: 309.125
Hydrophobic surface: 530.557	Hydrophilic surface: 67.714

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.