MMsINC Database Search


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MMsINC code: MMs01260819

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)COC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C16H15Cl2NO3/c1-8-14(10(3)20)9(2)19-15(8)16(21)22-7-11-4-5-12(17)13(18)6-11/h4-6,19H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5565 kcal/mol

Physical Properties
Molecular Weight: 340.206 g/mol	logS: -4.38536	SlogP: 4.76434	Reactive groups: 0

Topological Properties
Globularity: 0.0666728	Sterimol/B1: 2.06893	Sterimol/B2: 4.11222	Sterimol/B3: 4.22839
Sterimol/B4: 7.2627	Sterimol/L: 17.3953

Surface and Volume Properties
Accessible surface: 584.722	Positive charged surface: 278.029	Negative charged surface: 306.693	Volume: 300.5
Hydrophobic surface: 479.1	Hydrophilic surface: 105.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.