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PUBCHEM-ZINC05699315

 MMsINC code: MMs03352460
Type: Neutral
Formula: C20H29NO2
SMILES:   O(CC1N(CCCC1)C)C(=O)CC1C2=C(CCCC2)C=CC=C1
InChI:   InChI=1/C20H29NO2/c1-21-13-7-6-11-18(21)15-23-20(22)14-17-10-3-2-8-16-9-4-5-12-19(16)17/h2-3,8,10,17-18H,4-7,9,11-15H2,1H3/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=73.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -3.54465  SlogP: 4.0168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114221  Sterimol/B1: 2.20877  Sterimol/B2: 4.15114  Sterimol/B3: 4.50369
  Sterimol/B4: 7.15609  Sterimol/L: 15.9211 
 
 Surface and Volume Properties
  Accessible surface: 598.785  Positive charged surface: 486.968  Negative charged surface: 111.817  Volume: 332.625
  Hydrophobic surface: 570.108  Hydrophilic surface: 28.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03352461
PUBCHEM-ZINC05699315