NCID-ZINC05158866

MMsINC code: MMs02444763

• Type: Neutral
• Formula: C₂₉H₄₂O₄
• SMILES: O=C1C(C2C(=CC1=O)C1(C(CC2)C2(CCC3(C(CC(CC3)(C(O)=O)C)C2(CC1)C)C)C)C)C
• InChI: InChI=1/C29H42O4/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/h15,17-18,21-22H,7-14,16H2,1-6H3,(H,32,33)/t17-,18-,21+,22+,25-,26+,27-,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=267.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.651 g/mol
• logS: -9.3969
• SlogP: 6.2307
• Reactive groups: 1

Topological Properties

• Globularity: 0.149579
• Sterimol/B1: 2.40502
• Sterimol/B2: 4.78707
• Sterimol/B3: 4.91582
• Sterimol/B4: 6.4073
• Sterimol/L: 17.1324

Surface and Volume Properties

• Accessible surface: 640.471
• Positive charged surface: 404.62
• Negative charged surface: 235.851
• Volume: 449.625
• Hydrophobic surface: 393.913
• Hydrophilic surface: 246.558

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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