MMsINC Database Search


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MMsINC code: MMs01450721

Type: Neutral
Formula: C₁₆H₁₅ClO₇

SMILES:

Clc1cc(cc(OC)c1OC)C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H15ClO7/c1-20-13-7-9(6-11(17)14(13)21-2)15(18)23-8-10-4-5-12(24-10)16(19)22-3/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8587 kcal/mol

Physical Properties
Molecular Weight: 354.742 g/mol	logS: -4.65578	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0688226	Sterimol/B1: 2.39227	Sterimol/B2: 3.39173	Sterimol/B3: 5.52282
Sterimol/B4: 7.4667	Sterimol/L: 17.7068

Surface and Volume Properties
Accessible surface: 617.965	Positive charged surface: 408.93	Negative charged surface: 209.035	Volume: 306.375
Hydrophobic surface: 499.778	Hydrophilic surface: 118.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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.