NCID-ZINC04900809

MMsINC code: MMs02415234

• 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)=272.733 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: 0.14014
• Sterimol/B1: 3.64753
• Sterimol/B2: 4.20932
• Sterimol/B3: 4.86817
• Sterimol/B4: 5.5414
• Sterimol/L: 17.0457

Surface and Volume Properties

• Accessible surface: 659.348
• Positive charged surface: 485.78
• Negative charged surface: 173.568
• Volume: 474.25
• Hydrophobic surface: 427.841
• Hydrophilic surface: 231.507

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