MMsINC Database Search


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MMsINC code: MMs02189105

Type: Neutral
Formula: C₁₈H₁₄Cl₂O₇

SMILES:

Clc1c(O)c(Cl)c2Oc3c(OC(=O)c2c1C)cc(OC)c(C(OC)=O)c3C

InChI:

InChI=1/C18H14Cl2O7/c1-6-11-16(13(20)14(21)12(6)19)27-15-7(2)10(17(22)25-4)8(24-3)5-9(15)26-18(11)23/h5,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.966 kcal/mol

Physical Properties
Molecular Weight: 413.209 g/mol	logS: -5.49583	SlogP: 4.43594	Reactive groups: 0

Topological Properties
Globularity: 0.0482584	Sterimol/B1: 3.54914	Sterimol/B2: 3.55996	Sterimol/B3: 3.70474
Sterimol/B4: 7.08337	Sterimol/L: 16.3908

Surface and Volume Properties
Accessible surface: 595.434	Positive charged surface: 342.547	Negative charged surface: 252.887	Volume: 333.75
Hydrophobic surface: 470.973	Hydrophilic surface: 124.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.