MMsINC Database Search


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MMsINC code: MMs01712600

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₃

SMILES:

Clc1c(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)c(Cl)ccc1C

InChI:

InChI=1/C20H18Cl2N2O3/c1-12-6-8-15(21)20(19(12)22)24-17(25)11-27-18(26)9-7-13-10-23-16-5-3-2-4-14(13)16/h2-6,8,10,23H,7,9,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9586 kcal/mol

Physical Properties
Molecular Weight: 405.281 g/mol	logS: -5.62538	SlogP: 4.89759	Reactive groups: 1

Topological Properties
Globularity: 0.0463967	Sterimol/B1: 2.4715	Sterimol/B2: 3.13494	Sterimol/B3: 5.39288
Sterimol/B4: 6.70551	Sterimol/L: 19.9359

Surface and Volume Properties
Accessible surface: 669.677	Positive charged surface: 345.122	Negative charged surface: 320.111	Volume: 361
Hydrophobic surface: 542.571	Hydrophilic surface: 127.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.