MMsINC Database Search


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MMsINC code: MMs00348787

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)\C=C\c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9092 kcal/mol

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

Topological Properties
Globularity: 4.81188e-07	Sterimol/B1: 2.09836	Sterimol/B2: 2.10018	Sterimol/B3: 3.81835
Sterimol/B4: 5.29938	Sterimol/L: 15.6478

Surface and Volume Properties
Accessible surface: 464.983	Positive charged surface: 162.924	Negative charged surface: 302.059	Volume: 229.125
Hydrophobic surface: 433.569	Hydrophilic surface: 31.414

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.