MMsINC Database Search


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MMsINC code: MMs00645553

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1ccccc1C(Oc1cc2OC=C(c3ccccc3OC)C(=O)c2cc1)=O

InChI:

InChI=1/C23H15ClO5/c1-27-20-9-5-3-6-15(20)18-13-28-21-12-14(10-11-17(21)22(18)25)29-23(26)16-7-2-4-8-19(16)24/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.69 kcal/mol

Physical Properties
Molecular Weight: 406.821 g/mol	logS: -7.15801	SlogP: 5.184	Reactive groups: 1

Topological Properties
Globularity: 0.0392193	Sterimol/B1: 2.43994	Sterimol/B2: 3.54408	Sterimol/B3: 4.15235
Sterimol/B4: 7.4022	Sterimol/L: 20.5183

Surface and Volume Properties
Accessible surface: 658.219	Positive charged surface: 355.466	Negative charged surface: 302.754	Volume: 361
Hydrophobic surface: 605.174	Hydrophilic surface: 53.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.