NCID-ZINC04683049

MMsINC code: MMs02392687

• Type: Neutral
• Formula: C₂₃H₂₈O₇
• SMILES: O1C23C4C(C5(C(=CC(=O)CC5)C=C4)C)C(O)CC2(C)C(O)(CC13)C(=O)COC(=O)C
• InChI: InChI=1/C23H28O7/c1-12(24)29-11-17(27)22(28)10-18-23(30-18)15-5-4-13-8-14(25)6-7-20(13,2)19(15)16(26)9-21(22,23)3/h4-5,8,15-16,18-19,26,28H,6-7,9-11H2,1-3H3/t15-,16+,18-,19+,20+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=145.717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.47 g/mol
• logS: -3.0416
• SlogP: 1.2597
• Reactive groups: 1

Topological Properties

• Globularity: 0.0934284
• Sterimol/B1: 2.50992
• Sterimol/B2: 3.07029
• Sterimol/B3: 4.84159
• Sterimol/B4: 6.86731
• Sterimol/L: 18.6949

Surface and Volume Properties

• Accessible surface: 614.641
• Positive charged surface: 382.767
• Negative charged surface: 231.875
• Volume: 378.75
• Hydrophobic surface: 397.639
• Hydrophilic surface: 217.002

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1