NCID-ZINC05574815

MMsINC code: MMs02477183

• Type: Neutral
• Formula: C₃₀H₄₆O₄
• SMILES: O1C(C1(C)C)C1OC(O)C(C1)C1CCC2(C=3C(CCC12C)C1(C(CC=3)C(C)(C)C(=O)CC1)C)C
• InChI: InChI=1/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18+,19-,21+,22+,24+,25-,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=212.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.694 g/mol
• logS: -7.46947
• SlogP: 6.0616
• Reactive groups: 1

Topological Properties

• Globularity: 0.0876612
• Sterimol/B1: 2.22897
• Sterimol/B2: 5.28165
• Sterimol/B3: 5.3126
• Sterimol/B4: 6.60907
• Sterimol/L: 19.6947

Surface and Volume Properties

• Accessible surface: 715.633
• Positive charged surface: 493.134
• Negative charged surface: 222.499
• Volume: 480.125
• Hydrophobic surface: 537.41
• Hydrophilic surface: 178.223

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0