MMsINC Database Search


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MMsINC code: MMs01328643

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₅

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H12Cl2N2O5/c17-10-6-11(18)15(19-7-10)20-14(21)8-25-16(22)9-1-2-12-13(5-9)24-4-3-23-12/h1-2,5-7H,3-4,8H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4259 kcal/mol

Physical Properties
Molecular Weight: 383.187 g/mol	logS: -4.53434	SlogP: 2.9551	Reactive groups: 0

Topological Properties
Globularity: 0.00611355	Sterimol/B1: 2.9015	Sterimol/B2: 2.93109	Sterimol/B3: 3.64972
Sterimol/B4: 5.46057	Sterimol/L: 19.9142

Surface and Volume Properties
Accessible surface: 603.27	Positive charged surface: 333.016	Negative charged surface: 270.254	Volume: 310.25
Hydrophobic surface: 491.789	Hydrophilic surface: 111.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.