MMsINC Database Search


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MMsINC code: MMs01401939

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1C(OC(C(=O)Nc1ccccc1C)C)=O

InChI:

InChI=1/C17H15Cl2NO3/c1-10-6-3-4-9-14(10)20-16(21)11(2)23-17(22)15-12(18)7-5-8-13(15)19/h3-9,11H,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)=80.7589 kcal/mol

Physical Properties
Molecular Weight: 352.217 g/mol	logS: -5.7193	SlogP: 4.48582	Reactive groups: 0

Topological Properties
Globularity: 0.034341	Sterimol/B1: 2.90921	Sterimol/B2: 3.431	Sterimol/B3: 3.70896
Sterimol/B4: 6.71703	Sterimol/L: 16.804

Surface and Volume Properties
Accessible surface: 577.438	Positive charged surface: 261.394	Negative charged surface: 316.045	Volume: 309.625
Hydrophobic surface: 503.786	Hydrophilic surface: 73.652

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.