MMsINC Database Search


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MMsINC code: MMs00632222

Type: Neutral
Formula: C₁₆H₈Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1O)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H8Cl2O3/c17-12-6-8(7-13(18)16(12)21)5-11-14(19)9-3-1-2-4-10(9)15(11)20/h1-7,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3487 kcal/mol

Physical Properties
Molecular Weight: 319.143 g/mol	logS: -5.53348	SlogP: 4.1616	Reactive groups: 1

Topological Properties
Globularity: 0.0340401	Sterimol/B1: 3.31199	Sterimol/B2: 3.78297	Sterimol/B3: 4.41796
Sterimol/B4: 4.97628	Sterimol/L: 15.2443

Surface and Volume Properties
Accessible surface: 505.653	Positive charged surface: 208.397	Negative charged surface: 297.256	Volume: 264.375
Hydrophobic surface: 398.264	Hydrophilic surface: 107.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.