ENAMINE-ZINC03413683

MMsINC code: MMs01427531

• Type: Neutral
• Formula: C₂₃H₃₅NO₂
• SMILES: O(CC(O)CN1CC2(CC(CC1C2)(C)C)C)C1CCCc2c1cccc2
• InChI: InChI=1/C23H35NO2/c1-22(2)11-18-12-23(3,15-22)16-24(18)13-19(25)14-26-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,18-19,21,25H,6,8,10-16H2,1-3H3/t18-,19-,21-,23-/m0/s1

Potential Energy
Epot(MMFF94)=117.315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.538 g/mol
• logS: -4.51059
• SlogP: 4.43757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0962397
• Sterimol/B1: 2.27504
• Sterimol/B2: 3.93589
• Sterimol/B3: 5.90411
• Sterimol/B4: 6.414
• Sterimol/L: 17.1345

Surface and Volume Properties

• Accessible surface: 651.463
• Positive charged surface: 470.228
• Negative charged surface: 181.235
• Volume: 383
• Hydrophobic surface: 555.535
• Hydrophilic surface: 95.928

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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