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PEAKDALE-ZINC01498928

 MMsINC code: MMs02611156
Type: Neutral
Formula: C18H29NO3
SMILES:   OC(=O)CC1(CCCC1)CC(=O)N1C2C(CCCC2)CCC1
InChI:   InChI=1/C18H29NO3/c20-16(12-18(13-17(21)22)9-3-4-10-18)19-11-5-7-14-6-1-2-8-15(14)19/h14-15H,1-13H2,(H,21,22)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=116.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.47549  SlogP: 3.5928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249213  Sterimol/B1: 2.39398  Sterimol/B2: 3.74662  Sterimol/B3: 4.4412
  Sterimol/B4: 7.27465  Sterimol/L: 12.1458 
 
 Surface and Volume Properties
  Accessible surface: 520.69  Positive charged surface: 407.843  Negative charged surface: 112.848  Volume: 309.375
  Hydrophobic surface: 438.252  Hydrophilic surface: 82.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02611157
PEAKDALE-ZINC01498928