MMsINC Database Search


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MMsINC code: MMs00651125

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₅

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H13Cl2NO5/c1-24-16(22)9-6-7-10(17(23)25-2)13(8-9)20-15(21)14-11(18)4-3-5-12(14)19/h3-8H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6761 kcal/mol

Physical Properties
Molecular Weight: 382.199 g/mol	logS: -5.58691	SlogP: 3.8189	Reactive groups: 0

Topological Properties
Globularity: 0.0488422	Sterimol/B1: 2.9416	Sterimol/B2: 4.13054	Sterimol/B3: 4.16537
Sterimol/B4: 9.5775	Sterimol/L: 16.646

Surface and Volume Properties
Accessible surface: 593.423	Positive charged surface: 336.931	Negative charged surface: 256.492	Volume: 319.75
Hydrophobic surface: 503.482	Hydrophilic surface: 89.941

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.