MMsINC Database Search


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MMsINC code: MMs02091389

Type: Neutral
Formula: C₁₆H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C=1C(Oc2c(cc(O)cc2)C=1C)=O

InChI:

InChI=1/C16H10Cl2O3/c1-8-12-7-10(19)3-5-14(12)21-16(20)15(8)11-4-2-9(17)6-13(11)18/h2-7,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5306 kcal/mol

Physical Properties
Molecular Weight: 321.159 g/mol	logS: -5.98552	SlogP: 4.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0748529	Sterimol/B1: 2.22617	Sterimol/B2: 2.56552	Sterimol/B3: 5.09467
Sterimol/B4: 6.06784	Sterimol/L: 15.4748

Surface and Volume Properties
Accessible surface: 496.909	Positive charged surface: 206.232	Negative charged surface: 290.677	Volume: 270.75
Hydrophobic surface: 391.003	Hydrophilic surface: 105.906

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.