NCID-ZINC04900814

MMsINC code: MMs02415240

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(O)=O)(C)C)C)C1(CO)C)C
• InChI: InChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22-,23-,26-,27-,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=227.217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -8.092
• SlogP: 6.206
• Reactive groups: 0

Topological Properties

• Globularity: 0.116336
• Sterimol/B1: 2.78322
• Sterimol/B2: 3.52003
• Sterimol/B3: 6.0368
• Sterimol/B4: 6.16165
• Sterimol/L: 17.1173

Surface and Volume Properties

• Accessible surface: 662.993
• Positive charged surface: 492.301
• Negative charged surface: 170.693
• Volume: 476.75
• Hydrophobic surface: 437.704
• Hydrophilic surface: 225.289

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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