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CHEMBRIDGE-ZINC02464046

 MMsINC code: MMs00709543
Type: Ionized
Formula: C16H32NO2+
SMILES:   OC(C[NH+](CC(O)C)C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C16H31NO2/c1-13(2)7-6-8-14(3)9-10-17(11-15(4)18)12-16(5)19/h7,9,15-16,18-19H,6,8,10-12H2,1-5H3/p+1/b14-9+/t15-,16+

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Potential Energy
Epot(MMFF94)=33.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.437 g/mol  logS: -2.72427  SlogP: 1.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620888  Sterimol/B1: 2.37143  Sterimol/B2: 2.42958  Sterimol/B3: 4.16363
  Sterimol/B4: 8.23094  Sterimol/L: 17.0059 
 
 Surface and Volume Properties
  Accessible surface: 598.447  Positive charged surface: 457.323  Negative charged surface: 141.124  Volume: 317.5
  Hydrophobic surface: 458.761  Hydrophilic surface: 139.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00709542
CHEMBRIDGE-ZINC02464046