MMsINC Database Search


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MMsINC code: MMs02742184

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(OC(C(OC)=O)C)cc1

InChI:

InChI=1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4675 kcal/mol

Physical Properties
Molecular Weight: 341.19 g/mol	logS: -5.42193	SlogP: 4.726	Reactive groups: 0

Topological Properties
Globularity: 0.0577098	Sterimol/B1: 2.29128	Sterimol/B2: 2.82875	Sterimol/B3: 5.13212
Sterimol/B4: 6.57806	Sterimol/L: 17.0529

Surface and Volume Properties
Accessible surface: 573.943	Positive charged surface: 291.138	Negative charged surface: 282.805	Volume: 295.375
Hydrophobic surface: 510.434	Hydrophilic surface: 63.509

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.