MMsINC Database Search


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MMsINC code: MMs02689994

Type: Neutral
Formula: C₁₅H₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1O\C=C/1\OC(=O)c2c\1cccc2

InChI:

InChI=1/C15H8Cl2O3/c16-9-5-6-13(12(17)7-9)19-8-14-10-3-1-2-4-11(10)15(18)20-14/h1-8H/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8041 kcal/mol

Physical Properties
Molecular Weight: 307.132 g/mol	logS: -5.76911	SlogP: 4.5412	Reactive groups: 0

Topological Properties
Globularity: 0.000418539	Sterimol/B1: 2.16386	Sterimol/B2: 2.23105	Sterimol/B3: 2.53775
Sterimol/B4: 6.84739	Sterimol/L: 16.1014

Surface and Volume Properties
Accessible surface: 506.124	Positive charged surface: 186.433	Negative charged surface: 319.691	Volume: 254.375
Hydrophobic surface: 438.384	Hydrophilic surface: 67.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.