MMsINC Database Search


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MMsINC code: MMs02713767

Type: Neutral
Formula: C₁₃H₉ClO₅

SMILES:

Clc1cc(cc(OC)c1OC(=O)c1occc1)C=O

InChI:

InChI=1/C13H9ClO5/c1-17-11-6-8(7-15)5-9(14)12(11)19-13(16)10-3-2-4-18-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7774 kcal/mol

Physical Properties
Molecular Weight: 280.663 g/mol	logS: -4.04129	SlogP: 2.9733	Reactive groups: 1

Topological Properties
Globularity: 0.0539896	Sterimol/B1: 2.4099	Sterimol/B2: 3.10325	Sterimol/B3: 3.69776
Sterimol/B4: 8.19567	Sterimol/L: 14.6579

Surface and Volume Properties
Accessible surface: 486.687	Positive charged surface: 247.472	Negative charged surface: 239.215	Volume: 235.375
Hydrophobic surface: 376.403	Hydrophilic surface: 110.284

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.