MMsINC Database Search


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MMsINC code: MMs00003581

Type: Neutral
Formula: C₉H₈Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1O)C(OCC)=O

InChI:

InChI=1/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2562 kcal/mol

Physical Properties
Molecular Weight: 235.066 g/mol	logS: -3.20045	SlogP: 2.8757	Reactive groups: 0

Topological Properties
Globularity: 0.017917	Sterimol/B1: 2.39145	Sterimol/B2: 2.3969	Sterimol/B3: 4.36585
Sterimol/B4: 4.8887	Sterimol/L: 12.9653

Surface and Volume Properties
Accessible surface: 420.204	Positive charged surface: 196.634	Negative charged surface: 223.57	Volume: 192.375
Hydrophobic surface: 318.131	Hydrophilic surface: 102.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.