MMsINC Database Search


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MMsINC code: MMs03090346

Type: Neutral
Formula: C₁₄H₁₁Cl₅O₂

SMILES:

ClC1=CC=C(C(C(Cl)(Cl)Cl)c2ccc(Cl)cc2)C(O)C1O

InChI:

InChI=1/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.602 kcal/mol

Physical Properties
Molecular Weight: 388.505 g/mol	logS: -6.03234	SlogP: 5.1071	Reactive groups: 0

Topological Properties
Globularity: 0.153366	Sterimol/B1: 2.38931	Sterimol/B2: 4.90834	Sterimol/B3: 5.25818
Sterimol/B4: 5.72218	Sterimol/L: 14.0532

Surface and Volume Properties
Accessible surface: 518.381	Positive charged surface: 170.612	Negative charged surface: 347.768	Volume: 295.5
Hydrophobic surface: 322.844	Hydrophilic surface: 195.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.