NCID-ZINC04994581

MMsINC code: MMs02425703

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1CC(O)CCC12C
• InChI: InChI=1/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15+,16+,17+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=151.706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -4.02249
• SlogP: 2.5384
• Reactive groups: 1

Topological Properties

• Globularity: 0.131891
• Sterimol/B1: 1.96995
• Sterimol/B2: 4.21781
• Sterimol/B3: 5.08571
• Sterimol/B4: 6.13441
• Sterimol/L: 15.8699

Surface and Volume Properties

• Accessible surface: 548.642
• Positive charged surface: 423.124
• Negative charged surface: 125.517
• Volume: 348.5
• Hydrophobic surface: 377.546
• Hydrophilic surface: 171.096

Pharmacophoric Properties

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