MMsINC Database Search


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MMsINC code: MMs01238783

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C17H17Cl2NO3/c1-11(23-16-8-7-13(18)9-14(16)19)17(21)20-10-12-5-3-4-6-15(12)22-2/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.758 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -5.2219	SlogP: 4.3521	Reactive groups: 0

Topological Properties
Globularity: 0.0841224	Sterimol/B1: 3.42603	Sterimol/B2: 3.82386	Sterimol/B3: 5.27268
Sterimol/B4: 6.33	Sterimol/L: 17.7007

Surface and Volume Properties
Accessible surface: 604.169	Positive charged surface: 317.694	Negative charged surface: 286.475	Volume: 317.125
Hydrophobic surface: 536.552	Hydrophilic surface: 67.617

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.