MMsINC Database Search


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MMsINC code: MMs01404155

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₅

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)COC(=O)\C=C\c1cc2OCOc2cc1

InChI:

InChI=1/C18H14Cl2N2O5/c1-10-12(19)7-21-18(17(10)20)22-15(23)8-25-16(24)5-3-11-2-4-13-14(6-11)27-9-26-13/h2-7H,8-9H2,1H3,(H,21,22,23)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2183 kcal/mol

Physical Properties
Molecular Weight: 409.225 g/mol	logS: -4.90613	SlogP: 3.62062	Reactive groups: 0

Topological Properties
Globularity: 0.00359611	Sterimol/B1: 2.50688	Sterimol/B2: 2.77062	Sterimol/B3: 4.06266
Sterimol/B4: 5.07413	Sterimol/L: 22.4339

Surface and Volume Properties
Accessible surface: 657.841	Positive charged surface: 353.107	Negative charged surface: 304.735	Volume: 337.375
Hydrophobic surface: 500.016	Hydrophilic surface: 157.825

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.