MMsINC Database Search


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MMsINC code: MMs01758570

Type: Neutral
Formula: C₂₃H₁₅ClO₆

SMILES:

Clc1ccc(cc1)C(Oc1cc2OC=C(Oc3ccc(OC)cc3)C(=O)c2cc1)=O

InChI:

InChI=1/C23H15ClO6/c1-27-16-6-8-17(9-7-16)29-21-13-28-20-12-18(10-11-19(20)22(21)25)30-23(26)14-2-4-15(24)5-3-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.624 kcal/mol

Physical Properties
Molecular Weight: 422.82 g/mol	logS: -7.19926	SlogP: 5.0633	Reactive groups: 1

Topological Properties
Globularity: 0.0351133	Sterimol/B1: 2.40007	Sterimol/B2: 3.2212	Sterimol/B3: 4.27474
Sterimol/B4: 7.35509	Sterimol/L: 22.7577

Surface and Volume Properties
Accessible surface: 683.51	Positive charged surface: 351.065	Negative charged surface: 332.445	Volume: 368
Hydrophobic surface: 601.493	Hydrophilic surface: 82.017

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.