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NCID-ZINC05923031

MMsINC code: MMs02511422

Type: Neutral
Formula: C₂₄H₃₂O₆

SMILES:

O1C=2C(=C3OC(=O)C=C4C3C(OC4CC)C=2CC=C(C)C)C(O)C(CC)(C)C1(O)C

InChI:

InChI=1/C24H32O6/c1-7-15-14-11-16(25)29-21-17(14)19(28-15)13(10-9-12(3)4)20-18(21)22(26)23(5,8-2)24(6,27)30-20/h9,11,15,17,19,22,26-27H,7-8,10H2,1-6H3/t15-,17-,19+,22-,23-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.514 g/mol	logS: -5.80504	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.108758	Sterimol/B1: 3.02886	Sterimol/B2: 4.66559	Sterimol/B3: 5.15063
Sterimol/B4: 8.39484	Sterimol/L: 15.7262

Surface and Volume Properties
Accessible surface: 652.285	Positive charged surface: 435.348	Negative charged surface: 216.937	Volume: 404.125
Hydrophobic surface: 454.804	Hydrophilic surface: 197.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.