MMsINC Database Search


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MMsINC code: MMs02192381

Type: Neutral
Formula: C₁₄H₁₁ClO₆

SMILES:

ClC=1C(Oc2c(C=1C)c(OC(=O)C)cc(OC(=O)C)c2)=O

InChI:

InChI=1/C14H11ClO6/c1-6-12-10(20-8(3)17)4-9(19-7(2)16)5-11(12)21-14(18)13(6)15/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.641 kcal/mol

Physical Properties
Molecular Weight: 310.689 g/mol	logS: -4.32582	SlogP: 2.5349	Reactive groups: 0

Topological Properties
Globularity: 0.0456182	Sterimol/B1: 2.54131	Sterimol/B2: 3.45463	Sterimol/B3: 5.53086
Sterimol/B4: 6.33018	Sterimol/L: 13.8574

Surface and Volume Properties
Accessible surface: 490.531	Positive charged surface: 238.115	Negative charged surface: 252.417	Volume: 253.875
Hydrophobic surface: 359.718	Hydrophilic surface: 130.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.