MMsINC Database Search


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MMsINC code: MMs00809238

Type: Neutral
Formula: C₂₁H₁₅ClO₇

SMILES:

Clc1cc(cc(OC)c1OC)C=1c2cc(O)c(O)cc2OC2=CC(=O)C(O)=CC=12

InChI:

InChI=1/C21H15ClO7/c1-27-19-4-9(3-12(22)21(19)28-2)20-10-5-13(23)15(25)7-17(10)29-18-8-16(26)14(24)6-11(18)20/h3-8,23-25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.575 kcal/mol

Physical Properties
Molecular Weight: 414.797 g/mol	logS: -5.51338	SlogP: 3.68849	Reactive groups: 1

Topological Properties
Globularity: 0.147254	Sterimol/B1: 2.14608	Sterimol/B2: 5.39385	Sterimol/B3: 7.55942
Sterimol/B4: 8.08507	Sterimol/L: 14.3125

Surface and Volume Properties
Accessible surface: 624.73	Positive charged surface: 386.161	Negative charged surface: 234.758	Volume: 349.875
Hydrophobic surface: 423.662	Hydrophilic surface: 201.068

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.