MMsINC Database Search


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MMsINC code: MMs02315243

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₄

SMILES:

ClCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)CCCl

InChI:

InChI=1/C14H19Cl2NO4/c1-19-11-8-10(9-12(20-2)13(11)21-3)14(18)17(6-4-15)7-5-16/h8-9H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.808 kcal/mol

Physical Properties
Molecular Weight: 336.215 g/mol	logS: -3.10672	SlogP: 2.6322	Reactive groups: 1

Topological Properties
Globularity: 0.0663058	Sterimol/B1: 2.15565	Sterimol/B2: 3.24489	Sterimol/B3: 3.83282
Sterimol/B4: 9.42242	Sterimol/L: 15.3197

Surface and Volume Properties
Accessible surface: 546.052	Positive charged surface: 359.633	Negative charged surface: 186.419	Volume: 297.125
Hydrophobic surface: 368.741	Hydrophilic surface: 177.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.