NCID-ZINC05923011

MMsINC code: MMs02511409

• Type: Neutral
• Formula: C₃₀H₄₆O₅
• SMILES: OC1C(C2=CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(O)=O)(C)C)C2(CC1O)C)C)(CO)C
• InChI: InChI=1/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22+,23-,26-,27-,28+,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=367.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.693 g/mol
• logS: -6.33855
• SlogP: 5.0969
• Reactive groups: 0

Topological Properties

• Globularity: 0.139586
• Sterimol/B1: 2.49255
• Sterimol/B2: 2.64778
• Sterimol/B3: 5.89561
• Sterimol/B4: 7.29856
• Sterimol/L: 16.8142

Surface and Volume Properties

• Accessible surface: 657.583
• Positive charged surface: 483.332
• Negative charged surface: 174.252
• Volume: 470.875
• Hydrophobic surface: 398.863
• Hydrophilic surface: 258.72

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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