MMsINC Database Search


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MMsINC code: MMs02554635

Type: Neutral
Formula: C₁₆H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(=O)\C=C\c1cc2OCOc2cc1

InChI:

InChI=1/C16H10Cl2O4/c17-11-3-5-13(12(18)8-11)22-16(19)6-2-10-1-4-14-15(7-10)21-9-20-14/h1-8H,9H2/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0872 kcal/mol

Physical Properties
Molecular Weight: 337.158 g/mol	logS: -5.42844	SlogP: 4.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0395502	Sterimol/B1: 2.82286	Sterimol/B2: 3.87697	Sterimol/B3: 4.26387
Sterimol/B4: 4.59392	Sterimol/L: 19.2703

Surface and Volume Properties
Accessible surface: 544.846	Positive charged surface: 237.079	Negative charged surface: 307.767	Volume: 280
Hydrophobic surface: 460.097	Hydrophilic surface: 84.749

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.