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CHEMBLOCK-ZINC04525275

MMsINC code: MMs00555215

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccccc1C(CC)C

InChI:

InChI=1/C20H21NO6/c1-3-12(2)16-6-4-5-7-17(16)27-11-18(22)21-15-9-13(19(23)24)8-14(10-15)20(25)26/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -5.07662	SlogP: 3.614	Reactive groups: 0

Topological Properties
Globularity: 0.0562189	Sterimol/B1: 2.41481	Sterimol/B2: 2.51237	Sterimol/B3: 5.25522
Sterimol/B4: 8.60837	Sterimol/L: 17.7632

Surface and Volume Properties
Accessible surface: 652.622	Positive charged surface: 399.795	Negative charged surface: 252.827	Volume: 346
Hydrophobic surface: 369.137	Hydrophilic surface: 283.485

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00555216
CHEMBLOCK-ZINC04525275