MMsINC Database Search


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MMsINC code: MMs00761383

Type: Neutral
Formula: C₂₁H₁₃ClO₅

SMILES:

Clc1ccc(cc1)C(=O)COc1cc(O)c2c(Oc3c(cccc3)C2=O)c1

InChI:

InChI=1/C21H13ClO5/c22-13-7-5-12(6-8-13)17(24)11-26-14-9-16(23)20-19(10-14)27-18-4-2-1-3-15(18)21(20)25/h1-10,23H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.555 kcal/mol

Physical Properties
Molecular Weight: 380.783 g/mol	logS: -6.52861	SlogP: 4.644	Reactive groups: 0

Topological Properties
Globularity: 0.00427159	Sterimol/B1: 2.097	Sterimol/B2: 2.81453	Sterimol/B3: 4.41748
Sterimol/B4: 4.47061	Sterimol/L: 20.785

Surface and Volume Properties
Accessible surface: 615.058	Positive charged surface: 300.19	Negative charged surface: 314.867	Volume: 328.125
Hydrophobic surface: 496.102	Hydrophilic surface: 118.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.