PUBCHEM-ZINC04214787

MMsINC code: MMs03102041

• Type: Neutral
• Formula: C₁₉H₃₁NO₂
• SMILES: OC1CC2(C(CC1N)CCC1C3CCC(=O)C3(CCC12)C)C
• InChI: InChI=1/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=136.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.462 g/mol
• logS: -3.72275
• SlogP: 2.8963
• Reactive groups: 0

Topological Properties

• Globularity: 0.156227
• Sterimol/B1: 2.1514
• Sterimol/B2: 3.35835
• Sterimol/B3: 5.1149
• Sterimol/B4: 5.68364
• Sterimol/L: 13.6599

Surface and Volume Properties

• Accessible surface: 491.253
• Positive charged surface: 365.678
• Negative charged surface: 125.575
• Volume: 309.625
• Hydrophobic surface: 346.445
• Hydrophilic surface: 144.808

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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