NCID-ZINC04934251

MMsINC code: MMs02417058

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C)C
• InChI: InChI=1/C20H30O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h10,13-15,17,22-23H,4-9,11H2,1-3H3/t13-,14+,15-,17-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=120.519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -3.45302
• SlogP: 3.2401
• Reactive groups: 1

Topological Properties

• Globularity: 0.171276
• Sterimol/B1: 1.99792
• Sterimol/B2: 3.53806
• Sterimol/B3: 5.00605
• Sterimol/B4: 5.80612
• Sterimol/L: 14.001

Surface and Volume Properties

• Accessible surface: 507.606
• Positive charged surface: 351.813
• Negative charged surface: 155.793
• Volume: 320.5
• Hydrophobic surface: 342.193
• Hydrophilic surface: 165.413

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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