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MMsINC code: MMs02838194

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₆

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(C1=O)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C20H15ClN2O6/c1-2-29-20(28)12-6-4-8-14(10-12)23-17(24)15(21)16(18(23)25)22-13-7-3-5-11(9-13)19(26)27/h3-10,22H,2H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.556 kcal/mol

Physical Properties
Molecular Weight: 414.801 g/mol	logS: -5.68847	SlogP: 3.1061	Reactive groups: 1

Topological Properties
Globularity: 0.0277773	Sterimol/B1: 3.32865	Sterimol/B2: 3.56881	Sterimol/B3: 3.69556
Sterimol/B4: 6.91971	Sterimol/L: 21.6973

Surface and Volume Properties
Accessible surface: 663.927	Positive charged surface: 343.717	Negative charged surface: 320.21	Volume: 352.875
Hydrophobic surface: 429.926	Hydrophilic surface: 234.001

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02838195
PUBCHEM-ZINC01989591