MMsINC Database Search


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MMsINC code: MMs01482795

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC1=CC(Oc2c1ccc(c2)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0058 kcal/mol

Physical Properties
Molecular Weight: 335.186 g/mol	logS: -6.56781	SlogP: 4.68322	Reactive groups: 0

Topological Properties
Globularity: 0.00611728	Sterimol/B1: 2.37423	Sterimol/B2: 2.51192	Sterimol/B3: 3.08197
Sterimol/B4: 7.33593	Sterimol/L: 17.0636

Surface and Volume Properties
Accessible surface: 546.193	Positive charged surface: 225.156	Negative charged surface: 321.037	Volume: 288.875
Hydrophobic surface: 476.258	Hydrophilic surface: 69.935

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.