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NCID-ZINC04404527

 MMsINC code: MMs02385250
Type: Neutral
Formula: C18H31NO2
SMILES:   O(C(=O)C(CCCC)C1CCC=C1)CCN1CCCC1C
InChI:   InChI=1/C18H31NO2/c1-3-4-11-17(16-9-5-6-10-16)18(20)21-14-13-19-12-7-8-15(19)2/h5,9,15-17H,3-4,6-8,10-14H2,1-2H3/t15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=64.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -3.52727  SlogP: 3.7865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115472  Sterimol/B1: 2.30489  Sterimol/B2: 3.48355  Sterimol/B3: 4.90656
  Sterimol/B4: 9.05708  Sterimol/L: 15.7403 
 
 Surface and Volume Properties
  Accessible surface: 581.102  Positive charged surface: 451.308  Negative charged surface: 129.794  Volume: 320.5
  Hydrophobic surface: 492.806  Hydrophilic surface: 88.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02385251
NCID-ZINC04404527