NCID-ZINC06040345

MMsINC code: MMs02518617

• Type: Neutral
• Formula: C₃₀H₄₄O₅
• SMILES: OC1CC2(C=3C(=CCC2(C)C1C(CCC=C(C)C)C(O)=O)C(CCC(O)=O)(C)C(CC=3)C(C)=C)C
• InChI: InChI=1/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=203.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.677 g/mol
• logS: -6.51896
• SlogP: 6.5506
• Reactive groups: 0

Topological Properties

• Globularity: 0.13233
• Sterimol/B1: 2.83977
• Sterimol/B2: 5.13475
• Sterimol/B3: 6.18847
• Sterimol/B4: 6.28545
• Sterimol/L: 19.1817

Surface and Volume Properties

• Accessible surface: 731.12
• Positive charged surface: 492.862
• Negative charged surface: 238.258
• Volume: 488.875
• Hydrophobic surface: 471.386
• Hydrophilic surface: 259.734

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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