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PUBCHEM-ZINC06030244

 MMsINC code: MMs03502704
Type: Neutral
Formula: C22H35NO3
SMILES:   O=C1N(C2CCC3C4CCC(C(C(O)=O)C)C4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C22H35NO3/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2/h13-18H,5-12H2,1-4H3,(H,25,26)/t13-,14+,15+,16-,17-,18+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=146.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.526 g/mol  logS: -4.99544  SlogP: 4.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101601  Sterimol/B1: 2.40265  Sterimol/B2: 2.7782  Sterimol/B3: 4.35691
  Sterimol/B4: 5.96761  Sterimol/L: 17.1147 
 
 Surface and Volume Properties
  Accessible surface: 559.854  Positive charged surface: 411.026  Negative charged surface: 148.828  Volume: 361.25
  Hydrophobic surface: 401.65  Hydrophilic surface: 158.204
 
 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
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Ions/Tautomers related molecules


MMs03502705
PUBCHEM-ZINC06030244