MMsINC Database Search


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MMsINC code: MMs00660269

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₅

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H13Cl2NO5/c1-24-16(22)9-3-5-11(17(23)25-2)14(7-9)20-15(21)12-8-10(18)4-6-13(12)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)=100.581 kcal/mol

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

Topological Properties
Globularity: 0.0296538	Sterimol/B1: 3.42992	Sterimol/B2: 3.60925	Sterimol/B3: 3.70969
Sterimol/B4: 9.53148	Sterimol/L: 16.7124

Surface and Volume Properties
Accessible surface: 602.849	Positive charged surface: 339.468	Negative charged surface: 263.381	Volume: 318.875
Hydrophobic surface: 513.574	Hydrophilic surface: 89.275

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.