MMsINC Database Search


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MMsINC code: MMs02091662

Type: Neutral
Formula: C₂₁H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C1=C(c2c(OC1=O)cc(O)cc2)c1ccccc1

InChI:

InChI=1/C21H12Cl2O3/c22-13-6-8-15(17(23)10-13)20-19(12-4-2-1-3-5-12)16-9-7-14(24)11-18(16)26-21(20)25/h1-11,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.879 kcal/mol

Physical Properties
Molecular Weight: 383.23 g/mol	logS: -7.43261	SlogP: 5.39439	Reactive groups: 0

Topological Properties
Globularity: 0.121115	Sterimol/B1: 2.43299	Sterimol/B2: 3.33322	Sterimol/B3: 5.02673
Sterimol/B4: 8.9396	Sterimol/L: 16.0918

Surface and Volume Properties
Accessible surface: 566.609	Positive charged surface: 259.019	Negative charged surface: 307.59	Volume: 329.75
Hydrophobic surface: 463.274	Hydrophilic surface: 103.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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.