NCID-ZINC05067013

MMsINC code: MMs02436802

• Type: Neutral
• Formula: C₃₂H₅₀O₇
• SMILES: OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34CO)C(OC)=O)(C)C)C2(CC1O)C)C)(C(OC)=O)C
• InChI: InChI=1/C32H50O7/c1-27(2)12-13-31(26(37)39-7)14-15-32(18-33)19(20(31)16-27)8-9-22-28(3)17-21(34)24(35)30(5,25(36)38-6)23(28)10-11-29(22,32)4/h8,20-24,33-35H,9-18H2,1-7H3/t20-,21-,22-,23+,24-,28+,29-,30-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=273.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.745 g/mol
• logS: -6.29388
• SlogP: 4.4183
• Reactive groups: 0

Topological Properties

• Globularity: 0.147503
• Sterimol/B1: 2.26471
• Sterimol/B2: 4.82451
• Sterimol/B3: 5.505
• Sterimol/B4: 7.61777
• Sterimol/L: 18.5373

Surface and Volume Properties

• Accessible surface: 736.74
• Positive charged surface: 590.478
• Negative charged surface: 146.262
• Volume: 527.375
• Hydrophobic surface: 541.798
• Hydrophilic surface: 194.942

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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