NCID-ZINC05439496

MMsINC code: MMs02462879

• Type: Neutral
• Formula: C₃₁H₄₂O₇
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)CC(C)C)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C31H42O7/c1-17(2)14-25(34)37-27-26(19-6-9-24(33)35-16-19)30(5)13-11-22-23(31(30)28(27)38-31)8-7-20-15-21(36-18(3)32)10-12-29(20,22)4/h6,9,16-17,20-23,26-28H,7-8,10-15H2,1-5H3/t20-,21-,22+,23-,26+,27+,28+,29-,30-,31+/m0/s1

Potential Energy
Epot(MMFF94)=186.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.67 g/mol
• logS: -7.41371
• SlogP: 5.273
• Reactive groups: 1

Topological Properties

• Globularity: 0.0780898
• Sterimol/B1: 3.29757
• Sterimol/B2: 4.30576
• Sterimol/B3: 6.20698
• Sterimol/B4: 7.63899
• Sterimol/L: 21.8674

Surface and Volume Properties

• Accessible surface: 795.556
• Positive charged surface: 507.281
• Negative charged surface: 288.276
• Volume: 508.125
• Hydrophobic surface: 585.264
• Hydrophilic surface: 210.292

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0