MMsINC Database Search


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MMsINC code: MMs01230844

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

ClC=1C(Oc2c(ccc(OCc3ccc(Cl)cc3)c2)C=1C)=O

InChI:

InChI=1/C17H12Cl2O3/c1-10-14-7-6-13(8-15(14)22-17(20)16(10)19)21-9-11-2-4-12(18)5-3-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2794 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.17135	SlogP: 5.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0456374	Sterimol/B1: 2.18452	Sterimol/B2: 3.61615	Sterimol/B3: 3.62145
Sterimol/B4: 6.50393	Sterimol/L: 18.7525

Surface and Volume Properties
Accessible surface: 546.661	Positive charged surface: 238.149	Negative charged surface: 308.512	Volume: 289.75
Hydrophobic surface: 474.646	Hydrophilic surface: 72.015

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.