NCID-ZINC04805152

MMsINC code: MMs02409000

• Type: Neutral
• Formula: C₂₃H₃₄O₃
• SMILES: O1C(CCC1=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C23H34O3/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20-7-8-21(25)26-20)23(17,2)12-10-18(16)22/h3,15-20,24H,4-13H2,1-2H3/t15-,16+,17-,18-,19+,20-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=151.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.522 g/mol
• logS: -5.7901
• SlogP: 4.6319
• Reactive groups: 0

Topological Properties

• Globularity: 0.109186
• Sterimol/B1: 3.04272
• Sterimol/B2: 4.10313
• Sterimol/B3: 4.34187
• Sterimol/B4: 5.08262
• Sterimol/L: 16.8163

Surface and Volume Properties

• Accessible surface: 565.956
• Positive charged surface: 412.993
• Negative charged surface: 152.963
• Volume: 362.125
• Hydrophobic surface: 433.931
• Hydrophilic surface: 132.025

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 0