MMsINC Database Search


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MMsINC code: MMs02466651

Type: Neutral
Formula: C₁₄H₇Cl₃O₅

SMILES:

Clc1c(O)c(Cl)c2Oc3c(c(cc(O)c3Cl)C)C(=O)c2c1O

InChI:

InChI=1/C14H7Cl3O5/c1-3-2-4(18)7(15)13-5(3)10(19)6-11(20)8(16)12(21)9(17)14(6)22-13/h2,18,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.705 kcal/mol

Physical Properties
Molecular Weight: 361.564 g/mol	logS: -5.59758	SlogP: 4.40872	Reactive groups: 0

Topological Properties
Globularity: 0.0162798	Sterimol/B1: 2.04057	Sterimol/B2: 2.41515	Sterimol/B3: 2.47302
Sterimol/B4: 8.02784	Sterimol/L: 13.4254

Surface and Volume Properties
Accessible surface: 495.973	Positive charged surface: 220.614	Negative charged surface: 275.358	Volume: 266.5
Hydrophobic surface: 351.624	Hydrophilic surface: 144.349

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.