MMsINC Database Search


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MMsINC code: MMs02417161

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1cc(O)c-2c(c1)C(O)c1cc(Cl)ccc1-2

InChI:

InChI=1/C13H8Cl2O2/c14-6-1-2-8-9(3-6)13(17)10-4-7(15)5-11(16)12(8)10/h1-5,13,16-17H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9107 kcal/mol

Physical Properties
Molecular Weight: 267.111 g/mol	logS: -4.81131	SlogP: 3.8566	Reactive groups: 0

Topological Properties
Globularity: 0.0219403	Sterimol/B1: 2.58861	Sterimol/B2: 2.71153	Sterimol/B3: 3.02835
Sterimol/B4: 5.96195	Sterimol/L: 14.4037

Surface and Volume Properties
Accessible surface: 435.634	Positive charged surface: 167.231	Negative charged surface: 256.602	Volume: 220.875
Hydrophobic surface: 352.35	Hydrophilic surface: 83.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.