MMsINC Database Search


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MMsINC code: MMs01892580

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1occc1

InChI:

InChI=1/C13H8Cl2O2/c14-10-5-3-9(11(15)8-10)4-6-12(16)13-2-1-7-17-13/h1-8H/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.206 kcal/mol

Physical Properties
Molecular Weight: 267.111 g/mol	logS: -5.18366	SlogP: 4.4825	Reactive groups: 1

Topological Properties
Globularity: 6.21297e-07	Sterimol/B1: 2.09998	Sterimol/B2: 2.10034	Sterimol/B3: 3.79854
Sterimol/B4: 5.31912	Sterimol/L: 15.7298

Surface and Volume Properties
Accessible surface: 471.788	Positive charged surface: 157.063	Negative charged surface: 314.726	Volume: 230.5
Hydrophobic surface: 427.601	Hydrophilic surface: 44.187

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.