MMsINC Database Search


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MMsINC code: MMs02229807

Type: Neutral
Formula: C₁₃H₈Cl₂O

SMILES:

Clc1cc(Cl)c2c(cccc2)c1OCC#C

InChI:

InChI=1/C13H8Cl2O/c1-2-7-16-13-10-6-4-3-5-9(10)11(14)8-12(13)15/h1,3-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9059 kcal/mol

Physical Properties
Molecular Weight: 251.112 g/mol	logS: -5.70037	SlogP: 4.15861	Reactive groups: 0

Topological Properties
Globularity: 0.0282669	Sterimol/B1: 2.41253	Sterimol/B2: 2.83229	Sterimol/B3: 4.19417
Sterimol/B4: 6.05164	Sterimol/L: 13.1567

Surface and Volume Properties
Accessible surface: 446.587	Positive charged surface: 149.849	Negative charged surface: 286.084	Volume: 223.375
Hydrophobic surface: 414.972	Hydrophilic surface: 31.615

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.