MMsINC Database Search


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MMsINC code: MMs02568947

Type: Neutral
Formula: C₁₆H₈Cl₂O₄

SMILES:

ClC1=COc2c(ccc(OC(=O)c3cc(Cl)ccc3)c2)C1=O

InChI:

InChI=1/C16H8Cl2O4/c17-10-3-1-2-9(6-10)16(20)22-11-4-5-12-14(7-11)21-8-13(18)15(12)19/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.573 kcal/mol

Physical Properties
Molecular Weight: 335.142 g/mol	logS: -6.16097	SlogP: 4.3234	Reactive groups: 1

Topological Properties
Globularity: 0.0545367	Sterimol/B1: 2.28808	Sterimol/B2: 3.46592	Sterimol/B3: 4.44572
Sterimol/B4: 5.21587	Sterimol/L: 17.5362

Surface and Volume Properties
Accessible surface: 528.895	Positive charged surface: 198.411	Negative charged surface: 330.484	Volume: 273.125
Hydrophobic surface: 461.411	Hydrophilic surface: 67.484

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.