NCID-ZINC03872141

MMsINC code: MMs02381454

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O1C(CC(O)CC1=O)CCC1C2C(C=CC1C)=CCCC2OC(=O)C(CC)C
• InChI: InChI=1/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18-,19-,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=116.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -3.71253
• SlogP: 3.9495
• Reactive groups: 0

Topological Properties

• Globularity: 0.089281
• Sterimol/B1: 2.37722
• Sterimol/B2: 2.94117
• Sterimol/B3: 3.83137
• Sterimol/B4: 9.70773
• Sterimol/L: 14.981

Surface and Volume Properties

• Accessible surface: 616.916
• Positive charged surface: 440.982
• Negative charged surface: 175.934
• Volume: 394.875
• Hydrophobic surface: 448.754
• Hydrophilic surface: 168.162

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1