PUBCHEM-ZINC04614628

MMsINC code: MMs03141752

• Type: Neutral
• Formula: C₁₈H₂₉NO₃
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)NC1CC(CC(C1)C)(C)C
• InChI: InChI=1/C18H29NO3/c1-10-6-13(9-18(2,3)8-10)19-16(20)14-11-4-5-12(7-11)15(14)17(21)22/h10-15H,4-9H2,1-3H3,(H,19,20)(H,21,22)/t10-,11-,12+,13-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=142.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.434 g/mol
• logS: -4.28471
• SlogP: 3.0643
• Reactive groups: 0

Topological Properties

• Globularity: 0.213355
• Sterimol/B1: 1.969
• Sterimol/B2: 4.07758
• Sterimol/B3: 4.4444
• Sterimol/B4: 6.81449
• Sterimol/L: 13.5691

Surface and Volume Properties

• Accessible surface: 511.718
• Positive charged surface: 380.951
• Negative charged surface: 130.767
• Volume: 307
• Hydrophobic surface: 391.336
• Hydrophilic surface: 120.382

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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