MMsINC Database Search


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MMsINC code: MMs00860397

Type: Neutral
Formula: C₂₁H₁₉ClO₆

SMILES:

Clc1ccccc1OC1=COc2c(ccc(OCC(OC(CC)C)=O)c2)C1=O

InChI:

InChI=1/C21H19ClO6/c1-3-13(2)27-20(23)12-25-14-8-9-15-18(10-14)26-11-19(21(15)24)28-17-7-5-4-6-16(17)22/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.697 kcal/mol

Physical Properties
Molecular Weight: 402.83 g/mol	logS: -6.34956	SlogP: 4.556	Reactive groups: 1

Topological Properties
Globularity: 0.037014	Sterimol/B1: 2.59853	Sterimol/B2: 2.92865	Sterimol/B3: 5.01294
Sterimol/B4: 5.20245	Sterimol/L: 21.1611

Surface and Volume Properties
Accessible surface: 680.187	Positive charged surface: 367.051	Negative charged surface: 313.136	Volume: 361.5
Hydrophobic surface: 557.859	Hydrophilic surface: 122.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.