MMsINC Database Search


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MMsINC code: MMs02833058

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C20H19Cl2NO3/c1-2-3-12-26-20(25)14-6-4-7-15(13-14)23-19(24)11-10-16-17(21)8-5-9-18(16)22/h4-11,13H,2-3,12H2,1H3,(H,23,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8564 kcal/mol

Physical Properties
Molecular Weight: 392.282 g/mol	logS: -6.7552	SlogP: 5.6022	Reactive groups: 0

Topological Properties
Globularity: 0.00928759	Sterimol/B1: 2.69151	Sterimol/B2: 2.95551	Sterimol/B3: 4.16864
Sterimol/B4: 7.34487	Sterimol/L: 21.8786

Surface and Volume Properties
Accessible surface: 684.399	Positive charged surface: 367.244	Negative charged surface: 317.155	Volume: 358.375
Hydrophobic surface: 576.851	Hydrophilic surface: 107.548

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.