NCID-ZINC01613388

MMsINC code: MMs02263531

• Type: Neutral
• Formula: C₂₉H₃₈O₄
• SMILES: O=C1C(C=2C(=CC1=O)C1(C(=CC=2)C2(CCC3(C(CC(CC3)(C(O)=O)C)C2(CC1)C)C)C)C)C
• InChI: InChI=1/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,17,22H,9-14,16H2,1-6H3,(H,32,33)/t17-,22+,25+,26+,27-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=213.381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.619 g/mol
• logS: -8.93117
• SlogP: 6.0709
• Reactive groups: 1

Topological Properties

• Globularity: 0.302162
• Sterimol/B1: 3.27235
• Sterimol/B2: 4.45145
• Sterimol/B3: 5.48844
• Sterimol/B4: 7.22189
• Sterimol/L: 14.423

Surface and Volume Properties

• Accessible surface: 597.62
• Positive charged surface: 379.715
• Negative charged surface: 217.905
• Volume: 439.25
• Hydrophobic surface: 373.33
• Hydrophilic surface: 224.29

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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