MMsINC Database Search


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MMsINC code: MMs00640945

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C(Oc1cc2OC=C(Oc3cc(ccc3)C)C(=O)c2cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.135 kcal/mol

Physical Properties
Molecular Weight: 406.821 g/mol	logS: -7.6228	SlogP: 5.36312	Reactive groups: 1

Topological Properties
Globularity: 0.0553589	Sterimol/B1: 2.36378	Sterimol/B2: 2.41787	Sterimol/B3: 5.86907
Sterimol/B4: 7.18907	Sterimol/L: 21.0256

Surface and Volume Properties
Accessible surface: 675.215	Positive charged surface: 323.834	Negative charged surface: 351.38	Volume: 361.625
Hydrophobic surface: 603.745	Hydrophilic surface: 71.47

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.