MMsINC Database Search


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MMsINC code: MMs02901978

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(OCC)=O

InChI:

InChI=1/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2182 kcal/mol

Physical Properties
Molecular Weight: 249.093 g/mol	logS: -3.61278	SlogP: 3.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0275774	Sterimol/B1: 2.51322	Sterimol/B2: 2.90179	Sterimol/B3: 3.86211
Sterimol/B4: 5.47269	Sterimol/L: 14.421

Surface and Volume Properties
Accessible surface: 445.641	Positive charged surface: 240.342	Negative charged surface: 205.298	Volume: 211
Hydrophobic surface: 375.262	Hydrophilic surface: 70.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.