MMsINC Database Search


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MMsINC code: MMs01580097

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₃

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1ccccc1Cl)C

InChI:

InChI=1/C17H15Cl2NO3/c1-11(12-6-2-4-8-14(12)18)20-16(21)10-23-17(22)13-7-3-5-9-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6936 kcal/mol

Physical Properties
Molecular Weight: 352.217 g/mol	logS: -5.50287	SlogP: 4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.036367	Sterimol/B1: 2.21105	Sterimol/B2: 3.1398	Sterimol/B3: 4.98496
Sterimol/B4: 6.4767	Sterimol/L: 18.1848

Surface and Volume Properties
Accessible surface: 589.037	Positive charged surface: 276.597	Negative charged surface: 312.44	Volume: 309.75
Hydrophobic surface: 505.722	Hydrophilic surface: 83.315

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.