MMsINC Database Search


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MMsINC code: MMs00509579

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO₄

SMILES:

Clc1c(OCCn2c3c(cc(O)cc3)c(C(OCC)=O)c2C)cccc1Cl

InChI:

InChI=1/C20H19Cl2NO4/c1-3-26-20(25)18-12(2)23(16-8-7-13(24)11-14(16)18)9-10-27-17-6-4-5-15(21)19(17)22/h4-8,11,24H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2399 kcal/mol

Physical Properties
Molecular Weight: 408.281 g/mol	logS: -5.54247	SlogP: 5.48422	Reactive groups: 0

Topological Properties
Globularity: 0.127237	Sterimol/B1: 2.15822	Sterimol/B2: 3.01065	Sterimol/B3: 5.70516
Sterimol/B4: 9.60244	Sterimol/L: 17.8082

Surface and Volume Properties
Accessible surface: 676.251	Positive charged surface: 345.023	Negative charged surface: 326.546	Volume: 363.5
Hydrophobic surface: 561.817	Hydrophilic surface: 114.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.