MMsINC Database Search


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MMsINC code: MMs02568977

Type: Neutral
Formula: C₁₆H₁₀Cl₂O₃

SMILES:

ClC1=COc2c(ccc(OCc3cc(Cl)ccc3)c2)C1=O

InChI:

InChI=1/C16H10Cl2O3/c17-11-3-1-2-10(6-11)8-20-12-4-5-13-15(7-12)21-9-14(18)16(13)19/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2951 kcal/mol

Physical Properties
Molecular Weight: 321.159 g/mol	logS: -5.86519	SlogP: 4.9496	Reactive groups: 1

Topological Properties
Globularity: 0.0562653	Sterimol/B1: 2.4301	Sterimol/B2: 3.63274	Sterimol/B3: 4.35792
Sterimol/B4: 5.92235	Sterimol/L: 17.5532

Surface and Volume Properties
Accessible surface: 534.284	Positive charged surface: 209.665	Negative charged surface: 324.619	Volume: 271.75
Hydrophobic surface: 487.285	Hydrophilic surface: 46.999

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.