NCID-ZINC04972916

MMsINC code: MMs02421685

• Type: Neutral
• Formula: C₃₀H₄₈O₆
• SMILES: OC1C(C=2C(CC1O)C1(C(CC=2)C2(CCC(C(O)(C(=O)CCC(O)(C)C)C)C2(CC1=O)C)C)C)(C)C
• InChI: InChI=1/C30H48O6/c1-25(2,35)13-12-22(32)30(8,36)21-11-14-27(5)20-10-9-17-18(15-19(31)24(34)26(17,3)4)29(20,7)23(33)16-28(21,27)6/h9,18-21,24,31,34-36H,10-16H2,1-8H3/t18-,19+,20+,21+,24+,27+,28-,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=237.73 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.708 g/mol
• logS: -4.26462
• SlogP: 3.9735
• Reactive groups: 1

Topological Properties

• Globularity: 0.0861306
• Sterimol/B1: 2.24163
• Sterimol/B2: 4.16321
• Sterimol/B3: 4.39704
• Sterimol/B4: 7.42652
• Sterimol/L: 20.3165

Surface and Volume Properties

• Accessible surface: 724.427
• Positive charged surface: 492.462
• Negative charged surface: 231.964
• Volume: 501.375
• Hydrophobic surface: 431.634
• Hydrophilic surface: 292.793

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1