NCID-ZINC04416487

MMsINC code: MMs02386284

• Type: Neutral
• Formula: C₂₅H₃₂O₆
• SMILES: OC1CC23C=CC4(C5CCC(C(=O)C)C5(CC=C4C2(CC1)C)C)C(C(O)=O)C3C(O)=O
• InChI: InChI=1/C25H32O6/c1-13(26)15-4-5-16-22(15,2)8-7-17-23(3)9-6-14(27)12-24(23)10-11-25(16,17)19(21(30)31)18(24)20(28)29/h7,10-11,14-16,18-19,27H,4-6,8-9,12H2,1-3H3,(H,28,29)(H,30,31)/t14-,15+,16+,18-,19+,22+,23+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=169.627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.525 g/mol
• logS: -3.09949
• SlogP: 3.4469
• Reactive groups: 0

Topological Properties

• Globularity: 0.139344
• Sterimol/B1: 3.04555
• Sterimol/B2: 3.75913
• Sterimol/B3: 4.33872
• Sterimol/B4: 7.81144
• Sterimol/L: 15.3738

Surface and Volume Properties

• Accessible surface: 583.737
• Positive charged surface: 387.152
• Negative charged surface: 196.585
• Volume: 393.875
• Hydrophobic surface: 349.161
• Hydrophilic surface: 234.576

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1