MMsINC Database Search


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MMsINC code: MMs02574873

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₃

SMILES:

Clc1ccc(cc1)COC(=O)C(Oc1ccc(Cl)cc1)C

InChI:

InChI=1/C16H14Cl2O3/c1-11(21-15-8-6-14(18)7-9-15)16(19)20-10-12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5672 kcal/mol

Physical Properties
Molecular Weight: 325.191 g/mol	logS: -5.40712	SlogP: 4.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0722057	Sterimol/B1: 1.969	Sterimol/B2: 3.49701	Sterimol/B3: 4.46418
Sterimol/B4: 5.52689	Sterimol/L: 18.8977

Surface and Volume Properties
Accessible surface: 572.012	Positive charged surface: 256.361	Negative charged surface: 315.652	Volume: 288.375
Hydrophobic surface: 506.62	Hydrophilic surface: 65.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.