MMsINC Database Search


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MMsINC code: MMs00008630

Type: Neutral
Formula: C₉H₈Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)CC(OC)=O

InChI:

InChI=1/C9H8Cl2O2/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5388 kcal/mol

Physical Properties
Molecular Weight: 219.067 g/mol	logS: -3.29666	SlogP: 2.70887	Reactive groups: 1

Topological Properties
Globularity: 0.106423	Sterimol/B1: 2.60027	Sterimol/B2: 3.7667	Sterimol/B3: 4.0264
Sterimol/B4: 4.59221	Sterimol/L: 13.319

Surface and Volume Properties
Accessible surface: 400.259	Positive charged surface: 203.215	Negative charged surface: 197.044	Volume: 185.375
Hydrophobic surface: 361.794	Hydrophilic surface: 38.465

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.