MMsINC Database Search


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MMsINC code: MMs02691862

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccc(cc1)CC)=O

InChI:

InChI=1/C16H14Cl2O3/c1-2-11-3-6-13(7-4-11)21-16(19)10-20-15-8-5-12(17)9-14(15)18/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8299 kcal/mol

Physical Properties
Molecular Weight: 325.191 g/mol	logS: -6.03348	SlogP: 4.54017	Reactive groups: 0

Topological Properties
Globularity: 0.031922	Sterimol/B1: 2.70159	Sterimol/B2: 3.30914	Sterimol/B3: 3.89581
Sterimol/B4: 5.09757	Sterimol/L: 19.825

Surface and Volume Properties
Accessible surface: 569.781	Positive charged surface: 270.618	Negative charged surface: 299.163	Volume: 287.75
Hydrophobic surface: 505.965	Hydrophilic surface: 63.816

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.