MMsINC Database Search


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MMsINC code: MMs00648023

Type: Neutral
Formula: C₁₇H₁₁Cl₃O₃

SMILES:

Clc1c(COc2cc3OC(=O)C=C(c3cc2)C)c(Cl)ccc1Cl

InChI:

InChI=1/C17H11Cl3O3/c1-9-6-16(21)23-15-7-10(2-3-11(9)15)22-8-12-13(18)4-5-14(19)17(12)20/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0335 kcal/mol

Physical Properties
Molecular Weight: 369.631 g/mol	logS: -7.12255	SlogP: 5.8145	Reactive groups: 0

Topological Properties
Globularity: 0.061314	Sterimol/B1: 2.0556	Sterimol/B2: 4.66062	Sterimol/B3: 4.82967
Sterimol/B4: 6.50108	Sterimol/L: 16.3463

Surface and Volume Properties
Accessible surface: 565.918	Positive charged surface: 215.743	Negative charged surface: 350.174	Volume: 302
Hydrophobic surface: 492.141	Hydrophilic surface: 73.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.