KEYORGANICS-ZINC01391370

MMsINC code: MMs02099898

• Type: Neutral
• Formula: C₂₁H₂₉NO₃
• SMILES: OC(CNC(=O)CC1(C2CC3CC1CC(C2)C3)c1ccccc1)CO
• InChI: InChI=1/C21H29NO3/c23-13-19(24)12-22-20(25)11-21(16-4-2-1-3-5-16)17-7-14-6-15(9-17)10-18(21)8-14/h1-5,14-15,17-19,23-24H,6-13H2,(H,22,25)/t14-,15+,17-,18+,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=126.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.467 g/mol
• logS: -5.40018
• SlogP: 2.24
• Reactive groups: 0

Topological Properties

• Globularity: 0.140078
• Sterimol/B1: 2.54687
• Sterimol/B2: 3.90824
• Sterimol/B3: 3.91601
• Sterimol/B4: 9.13133
• Sterimol/L: 15.8764

Surface and Volume Properties

• Accessible surface: 577.286
• Positive charged surface: 432.348
• Negative charged surface: 144.938
• Volume: 339.625
• Hydrophobic surface: 458.309
• Hydrophilic surface: 118.977

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1