MMsINC Database Search


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MMsINC code: MMs01767956

Type: Neutral
Formula: C₂₂H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1cc2OC=C(C(=O)c2cc1)c1ccccc1)=O

InChI:

InChI=1/C22H13ClO4/c23-16-8-6-15(7-9-16)22(25)27-17-10-11-18-20(12-17)26-13-19(21(18)24)14-4-2-1-3-5-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.305 kcal/mol

Physical Properties
Molecular Weight: 376.795 g/mol	logS: -7.10763	SlogP: 5.1754	Reactive groups: 1

Topological Properties
Globularity: 0.0235397	Sterimol/B1: 2.90692	Sterimol/B2: 3.08842	Sterimol/B3: 3.52167
Sterimol/B4: 4.65248	Sterimol/L: 21.687

Surface and Volume Properties
Accessible surface: 624.682	Positive charged surface: 285.317	Negative charged surface: 339.365	Volume: 338.75
Hydrophobic surface: 562.054	Hydrophilic surface: 62.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.