MMsINC Database Search


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MMsINC code: MMs02091388

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C1=Cc2c(OC1=O)cc(OCC)cc2

InChI:

InChI=1/C17H12Cl2O3/c1-2-21-12-5-3-10-7-14(17(20)22-16(10)9-12)13-6-4-11(18)8-15(13)19/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8461 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.39466	SlogP: 4.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0379067	Sterimol/B1: 3.30401	Sterimol/B2: 3.78884	Sterimol/B3: 3.84403
Sterimol/B4: 4.04292	Sterimol/L: 18.7787

Surface and Volume Properties
Accessible surface: 552.244	Positive charged surface: 255.552	Negative charged surface: 296.692	Volume: 287
Hydrophobic surface: 467.188	Hydrophilic surface: 85.056

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.