MICROSOURCE-ZINC03977868

MMsINC code: MMs02188465

• Type: Neutral
• Formula: C₃₀H₄₆O₄
• SMILES: OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C
• InChI: InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22-,23-,26+,27-,28-,29+,30+/m0/s1

Potential Energy
Epot(MMFF94)=222.494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.694 g/mol
• logS: -7.49753
• SlogP: 6.4126
• Reactive groups: 1

Topological Properties

• Globularity: 0.209232
• Sterimol/B1: 3.99824
• Sterimol/B2: 4.6035
• Sterimol/B3: 4.64381
• Sterimol/B4: 7.03847
• Sterimol/L: 14.7559

Surface and Volume Properties

• Accessible surface: 641.361
• Positive charged surface: 440.904
• Negative charged surface: 200.456
• Volume: 470.5
• Hydrophobic surface: 407.035
• Hydrophilic surface: 234.326

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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