MMsINC Database Search


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MMsINC code: MMs01579879

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(OC(=O)c1cc([N+](=O)[O-])ccc1)C)C

InChI:

InChI=1/C18H16Cl2N2O5/c1-10(15-7-6-13(19)9-16(15)20)21-17(23)11(2)27-18(24)12-4-3-5-14(8-12)22(25)26/h3-11H,1-2H3,(H,21,23)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1986 kcal/mol

Physical Properties
Molecular Weight: 411.241 g/mol	logS: -6.62031	SlogP: 4.4198	Reactive groups: 0

Topological Properties
Globularity: 0.0648581	Sterimol/B1: 2.38192	Sterimol/B2: 3.17934	Sterimol/B3: 5.1458
Sterimol/B4: 6.33213	Sterimol/L: 20.3123

Surface and Volume Properties
Accessible surface: 654.249	Positive charged surface: 258.641	Negative charged surface: 395.607	Volume: 345.625
Hydrophobic surface: 471.663	Hydrophilic surface: 182.586

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

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.