PUBCHEM-ZINC01456684

MMsINC code: MMs02807740

• Type: Neutral
• Formula: C₁₇H₂₇NO₃
• SMILES: OC(=O)C1CC=CCC1C(=O)NC1CC(CC(C1)C)(C)C
• InChI: InChI=1/C17H27NO3/c1-11-8-12(10-17(2,3)9-11)18-15(19)13-6-4-5-7-14(13)16(20)21/h4-5,11-14H,6-10H2,1-3H3,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=66.5849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.407 g/mol
• logS: -2.70721
• SlogP: 2.9844
• Reactive groups: 0

Topological Properties

• Globularity: 0.126766
• Sterimol/B1: 2.57465
• Sterimol/B2: 3.46338
• Sterimol/B3: 4.34959
• Sterimol/B4: 7.18126
• Sterimol/L: 13.4416

Surface and Volume Properties

• Accessible surface: 522.529
• Positive charged surface: 373.299
• Negative charged surface: 149.23
• Volume: 298.25
• Hydrophobic surface: 356.391
• Hydrophilic surface: 166.138

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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