NCID-ZINC04721203

MMsINC code: MMs02396961

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)C=C1)C)C
• InChI: InChI=1/C20H28O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h4,7,10,14-17,22-23H,5-6,8-9,11H2,1-3H3/t14-,15+,16-,17+,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=139.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -3.5553
• SlogP: 3.0161
• Reactive groups: 1

Topological Properties

• Globularity: 0.195768
• Sterimol/B1: 2.46193
• Sterimol/B2: 3.73755
• Sterimol/B3: 5.51375
• Sterimol/B4: 5.7709
• Sterimol/L: 13.8473

Surface and Volume Properties

• Accessible surface: 500.766
• Positive charged surface: 340.33
• Negative charged surface: 160.436
• Volume: 315
• Hydrophobic surface: 335.05
• Hydrophilic surface: 165.716

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