NCID-ZINC05733319

MMsINC code: MMs02492045

• Type: Neutral
• Formula: C₃₀H₄₆O₃
• SMILES: O=C1CCC2(C(CC=C3C2CCC2(C)C3(CCC2C(CC\C=C(/C(O)=O)\C)C)C)C1(C)C)C
• InChI: InChI=1/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24+,28-,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=208.922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.695 g/mol
• logS: -8.84889
• SlogP: 7.6079
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606099
• Sterimol/B1: 3.27393
• Sterimol/B2: 3.46449
• Sterimol/B3: 4.34552
• Sterimol/B4: 6.35994
• Sterimol/L: 20.5705

Surface and Volume Properties

• Accessible surface: 713.234
• Positive charged surface: 464.071
• Negative charged surface: 249.164
• Volume: 475.75
• Hydrophobic surface: 494.603
• Hydrophilic surface: 218.631

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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